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Overview of CAS 764667-65-4

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4CH-018336
PharmaCompass
4CH-018336
Also known as: 764667-65-4, 1-(3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8h)-yl)-4-(2,4,5-trifluorophenyl)butane-1,3-dione, (2z)-4-oxo-4-[3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-7(8h)-yl]-1-(2,4,5-trifluorophenyl)butan-2-one, 4-oxo-4-[3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8h)-yl]-1-(2,4,5-trifluorophenyl)butan-2-one, Ak-46501, 1,3-butanedione, 1-[5,6-dihydro-3-(trifluoromethyl)-1,2,4-triazolo[4,3-a]pyrazin-7(8h)-yl]-4-(2,4,5-trifluorophenyl)-
Molecular Formula
C16H12F6N4O2
Molecular Weight
406.288  g/mol
InChI Key
QAEDTLFWHIEVPK-UHFFFAOYSA-N

1 2D Structure

4CH-018336

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butane-1,3-dione
2.1.2 InChI
InChI=1S/C16H12F6N4O2/c17-10-6-12(19)11(18)4-8(10)3-9(27)5-14(28)25-1-2-26-13(7-25)23-24-15(26)16(20,21)22/h4,6H,1-3,5,7H2
2.1.3 InChI Key
QAEDTLFWHIEVPK-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C1CN2C(=NN=C2C(F)(F)F)CN1C(=O)CC(=O)CC3=CC(=C(C=C3F)F)F
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 764667-65-4

2. 1-(3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8h)-yl)-4-(2,4,5-trifluorophenyl)butane-1,3-dione

3. (2z)-4-oxo-4-[3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-7(8h)-yl]-1-(2,4,5-trifluorophenyl)butan-2-one

4. 4-oxo-4-[3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8h)-yl]-1-(2,4,5-trifluorophenyl)butan-2-one

5. Ak-46501

6. 1,3-butanedione, 1-[5,6-dihydro-3-(trifluoromethyl)-1,2,4-triazolo[4,3-a]pyrazin-7(8h)-yl]-4-(2,4,5-trifluorophenyl)-

7. 1-[5,6-dihydro-3-(trifluoromethyl)-1,2,4-triazolo[4,3-a]pyrazin-7(8h)-yl]-4-(2,4,5-trifluorophenyl)-1,3-butanedione

8. 1-[3-(trifluoromethyl)-5h,6h,8h-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butane-1,3-dione

9. Rac-sitagliptin 3-ketone

10. Sitagliptin Dioxo Impurity

11. Schembl214373

12. Ctk5e2983

13. Dtxsid50432418

14. C16h12f6n4o2

15. Molport-006-395-569

16. Amx10115

17. Anw-44734

18. Zinc22065541

19. Akos015918077

20. Acn-028840

21. An-6653

22. Bcp9000168

23. Ks-00000o84

24. Ac-22606

25. Aj-80931

26. Ds-13885

27. Sc-23213

28. Ab1008527

29. Ax8099777

30. Db-075134

31. Kb-213436

32. Rt-009838

33. St2403130

34. 4ch-018336

35. Am20090689

36. Ft-0673406

37. X4794

38. 667o654

39. I14-8825

40. 4-oxo-4-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]tri

41. (2z)-4-oxo-4-[3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-7

42. 1-(3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8h)-yl)-4

43. (2z)-1-[3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-7(8h)-yl]-4-(2,4,5-trifluorophenyl)butane-1,3-dione

44. (2z)-4-oxo-4-[3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8h)-yl]-1-(2,4,5-trifluorophenyl)butan-2-one

45. (2z)-4-oxo-4-[3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazine -7(8h)-yl]-1-(2,4,5-trifluorophenyl)butan-2-one

46. (2z)-4-oxo-4-[3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-7(8h)-yl]-1-(2,4,5-trifluorophenyl)butan-2-one?

47. 1,3-butanedione,1-[5,6-dihydro-3-(trifluoromethyl)-1,2,4-triazolo[4,3-a]pyrazin-7(8h)-yl]-4-(2,4,5-trifluorophenyl)-

48. 1-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8h)-yl]-4-(2,4,5-trifluorophenyl)butane-1,3-dione

49. 1-[3-(trifluoromethyl)-6,8-dihydro-5h-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butane-1,3-dione

50. 3-(trifluoromethyl)-7-[1,3-dioxo-4-(2,4,5-trifluorophenyl)butyl]-5,6,7,8-tetrahydro-1,2,4-triazolo[4,3-a]pyrazine

51. 4-oxo-4-[3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8h)-yl]-1-(2,4,5-trifluorop

52. 4-oxo-4-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8h)-yl]-1-(2,4,5-trifluorophenyl)butan-2-one

53. 4-oxo-4-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-alpha]pyrazin-7(8h)-yl]-1-(2,4,5-trifluorophenyl)butan-2-one

54. 7-(1,3-dioxo-4-(2,4,5-trifluorophenyl)-butyl)-3-trifluoromethyl-5,6,7,8-tetrahydro-1,2,4-triazolo[4,3-a]pyrazine

2.3 Create Date
2006-10-25
3 Chemical and Physical Properties
Molecular Weight 406.288 g/mol
Molecular Formula C16H12F6N4O2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count10
Rotatable Bond Count4
Exact Mass406.086 g/mol
Monoisotopic Mass406.086 g/mol
Topological Polar Surface Area68.1 A^2
Heavy Atom Count28
Formal Charge0
Complexity606
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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