(4R-cis)-1,1-dimethylethyl 6-[2[2-(4-fluorophenyl)-5-(1-methyl-ethyl)-3-phenyl-4-[(phenylamino)carbonyl]-1H-pyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxane-4-acetate

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Also known as: 125971-95-1, Tert-butyl (4r,6r)-2-[[[6-(2-4-fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)pyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate, Tert-butyl 2-((4r,6r)-6-(2-(2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)-1h-pyrrol-1-yl)ethyl)-2,2-dimethyl-1,3-dioxan-4-yl)acetate, 0pta8hgh1f, Tert-butyl 2-[(4r,6r)-6-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate, 1001659-85-3

Molecular Formula

C₄₀H₄₇FN₂O₅

Molecular Weight

654.8 g/mol

InChI Key

NPPZOMYSGNZDKY-ROJLCIKYSA-N

FDA UNII

0PTA8HGH1F

1 2D Structure

CAS 265989-34-2

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

tert-butyl 2-[(4R,6R)-6-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate

2.1.2 InChI

InChI=1S/C40H47FN2O5/c1-26(2)36-35(38(45)42-30-16-12-9-13-17-30)34(27-14-10-8-11-15-27)37(28-18-20-29(41)21-19-28)43(36)23-22-31-24-32(47-40(6,7)46-31)25-33(44)48-39(3,4)5/h8-21,26,31-32H,22-25H2,1-7H3,(H,42,45)/t31-,32-/m1/s1

2.1.3 InChI Key

NPPZOMYSGNZDKY-ROJLCIKYSA-N

2.1.4 Canonical SMILES

CC(C)C1=C(C(=C(N1CCC2CC(OC(O2)(C)C)CC(=O)OC(C)(C)C)C3=CC=C(C=C3)F)C4=CC=CC=C4)C(=O)NC5=CC=CC=C5

2.1.5 Isomeric SMILES

CC(C)C1=C(C(=C(N1CC[C@@H]2C[C@@H](OC(O2)(C)C)CC(=O)OC(C)(C)C)C3=CC=C(C=C3)F)C4=CC=CC=C4)C(=O)NC5=CC=CC=C5

2.2 Other Identifiers

2.2.1 UNII

0PTA8HGH1F

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 125971-95-1

2. Tert-butyl (4r,6r)-2-[[[6-(2-4-fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)pyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate

3. Tert-butyl 2-((4r,6r)-6-(2-(2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)-1h-pyrrol-1-yl)ethyl)-2,2-dimethyl-1,3-dioxan-4-yl)acetate

4. 0pta8hgh1f

5. Tert-butyl 2-[(4r,6r)-6-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate

6. 1001659-85-3

7. 1,3-dioxane-4-acetic Acid, 6-[2-[2-(4-fluorophenyl)-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-1h-pyrrol-1-yl]ethyl]-2,2-dimethyl-, 1,1-dimethylethyl Ester, (4r,6r)-

8. Tert-butyl (4r,6r)-2-[6-[2-[2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)pyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate

9. 1,3-dioxane-4-acetic Acid, 6-(2-(2-(4-fluorophenyl)-5-(1-methylethyl)-3-phenyl-4-((phenylamino)carbonyl)-1h-pyrrol-1-yl)ethyl)-2,2-dimethyl-, 1,1-dimethylethyl Ester, (4r,6r)-

10. 1,3-dioxane-4-acetic Acid, 6-[2-[2-(4-fluorophenyl)-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-1h-pyrrol-1-yl]ethyl]-2,2-dimethyl-, 1,1-dimethylethyl Ester, (4r,6r)-rel-

11. (4r-cis)-1,1-dimethylethyl-6-[2-[2-(4-fluorophenyl)-5-(1-isopropyl)-3-phenyl-4-[(phenylamino)carbonyl]-1h-pyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxane-4-acetate

12. Mfcd04039904

13. Tert-butyl (4r,6r)-2-(((6-(2-4-fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)pyrrol-1-yl)ethyl)-2,2-dimethyl-1,3-dioxan-4-yl)acetate

14. Unii-0pta8hgh1f

15. Ec 700-258-0

16. Schembl583215

17. Atorvastatin Related Compound I

18. Dtxsid70436296

19. Tert-butyl 2-((4r,6r)-6-(2-(2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-(phenyl-caramoyl)-1h-pyrrol-1-yl)ethyl)-2,2-dimethyl-1,3-dioxan-4-yl)acetate

20. Zinc67664898

21. Akos015900092

22. Am90283

23. (4r,6r)-6-(2-(2-(4-fluorophenyl)-5-(1-methylethyl)-3-phenyl-4-((phenylamino)carbonyl)-1h-pyrrol-1-yl)ethyl)-2,2-dimethyl-1,3-dioxane-4-acetic Acid 1,1-dimethylethyl Ester

24. Ac-15555

25. Ds-13827

26. Tert-butyl (4r,6r)-6-[2-[2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)-1-pyrrolyl]ethyl]-2,2-dimethyl-1,3-dioxane-4-acetate

27. Hy-135380

28. Cs-0112186

29. T70179

30. Atorvastatin Related Compound I [usp-rs]

31. 971c951

32. A805449

33. J-005310

34. Atorvastatin Related Compound I [usp Impurity]

35. Atorvastatin Related Compound I, United States Pharmacopeia (usp) Reference Standard

36. (4r,6r)-6-[2-[2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)-1h-pyrrole-1-yl]ethyl]-2,2-dimethyl-1,3-dioxane-4-acetic Acid Tert-butyl Ester

37. (4r-cis)-1,1-dimethylethyl 6-[2[2-(4-fluoro-phenyl)-5-(1-methylethyl)-3-phenyl-4-[(phenylamino) -carbonyl]-1h-pyrrol-1-yl]ethyl]2,2-dimethyl-1,3-dioxane-4-acetate

38. (4r-cis)-1,1-dimethylethyl 6-[2[2-(4-fluoro-phenyl)-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)-carbonyl]-1h-pyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxane-4-acetate

39. (4r-cis)-1,1-dimethylethyl 6-[2[2-(4-fluorophenyl)-5-(1-methyl-ethyl)-3-phenyl-4-[(phenylamino)carbonyl]-1h-pyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxane-4-acetate

40. (4r-cis)-1,1-dimethylethyl 6-[2[2-(4-fluorophenyl)-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-1h -pyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxane-4-acetate

41. (4r-cis)-1,1-dimethylethyl 6-[2[2-(4-fluorophenyl)-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-1h-pyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxane-4-acetate

42. (4r-cis)-1,1-dimethylethyl 6-[2[2-(4fluorophenyl)-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-1h-pyrrol-1-yl] Ethyl]-2,2-dimethyl-1,3-dioxane-4-acetate

43. (4r-cis)-1,1-dimethylethyl-6-[2-(4-fluorophenyl)-5-(1-isopropyl)-3-phenyl-4-[(phenylamino)carbonyl]-1h-pyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxane-4-acetate

44. (4r-cis)-6-[2-[3-phenyl-4-(phenylcarbamoyl)-2-(4-fluorophenyl)-5-(1-methylethyl)-pyrrol-1-yl]-ethyl]-2,2-dimethyl-[1,3]-dioxane-4-yl-acetic Acid Tert-butyl Ester

45. (4r-cis)-6-[2-[3-phenyl-4-(phenylcarbamoyl)-2-(4-fluorophenyl)-5-(1-methylethyl)-pyrrol-1-yl]-ethyl]-2,2-dimethyl-[1,3]-dioxane-4-yl-acetic Acid Tertiary Butyl Ester

46. (6-{2-[3-(4-phenylcarbamoyl)-5-(4-fluoro-phenyl)-2-isopropyl-4-phenyl-d5-pyrrol-1-yl]-ethyl}-2,2-dimethyl-[1,3]-dioxane-4-yl)-acetic Acid,tert-butyl Ester

47. (r-cis)-1,1dimethylethyl 6-[2[2-(4-fluorophenyl)-5-(1-methyl-ethyl)-3-phenyl-4-[(phenylamino)carbonyl]-1h-pyrrol-1yl]ethyl]-2,2-dimethyl-1,3-dioxane-4-acetate

48. 1,1-dimethylethyl (4r,6r)-6-(2-(2-(4-fluorophenyl)-5-(1-methylethyl)-3-phenyl-4-((phenylamino)carbonyl)-1h-pyrrol-1-yl)ethyl)-2,2-dimethyl-1,3-dioxane-4-acetate

49. 1,1-dimethylethyl (4r-cis)-6-[2-[2-(4-fluorophenyl)-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-1-h-pyrrol-1-yl]ethyl]-2,2-di-methyl-1,3-dioxane-4-acetate

50. 1,1-dimethylethyl (4r-cis)-6-[2-[2-(4-fluorophenyl)-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-1-h-pyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxane-4-acetate

51. Atorvastatin Related Compound I, Pharmaceutical Secondary Standard; Certified Reference Material

52. T-butyl(4r,6r)-2-[6-[2-[2-(4-f-ph)-5-isoprop-3-ph-4-(phenylcarbamoyl)pyrrol-1-yl]ethyl]-2,2-di-me-1,3-dioxan-4-yl]acetate;98%

53. Tert-butyl ((4r,6r)-6-(2-(3-(anilinocarbonyl)-5-(4-fluorophenyl)-2-isopropyl-4-phenyl-1h-pyrrol-1-yl)ethyl)-2,2-dimethyl-1,3-dioxan-4-yl)acetate, (+)-

54. Tert-butyl (4r,6r)-2-[[[6-(2-4-fluorophenyl)-5-isopropyl-3-phenyl-4- (phenylcarbamoyl)pyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate

55. Tert-butyl (4r,6r)-6-[2-[2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)-1-pyrrolyl]ethyl]-2,2-dimethyl-1,3-dioxane-4-acetate, 97%

56. Tert-butyl [(4r,6r)-6-{2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-(propan-2-yl)-1h-pyrrol-1-yl]ethyl}-2,2-dimethyl-1,3-dioxan-4-yl]acetate

57. Tert-butyl 2-((4r,6r)-6-(2-(2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)-1h-pyrrol-1-yl)ethyl)-2,2-dimethyl-1,3-dioxan-4-yl)

2.4 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₄₀H₄₇FN₂O₅
Molecular Weight	654.8 g/mol
XLogP3	7.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	12
Exact Mass	654.34690077 g/mol
Monoisotopic Mass	654.34690077 g/mol
Topological Polar Surface Area	78.8 Å²
Heavy Atom Count	48
Formal Charge	0
Complexity	1040
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1