CAS 90356-78-8

Chemistry, 2 End Use API, 8 Related Intermediates

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Also known as: 90356-78-8, Bicalutamide sulfide, N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)thio]-2-hydroxy-2-methylpropionamide, Bicalutamide sulfide, (+/-)-, 135ie10o4y, N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfanyl-2-hydroxy-2-methylpropanamide

Molecular Formula

C₁₈H₁₄F₄N₂O₂S

Molecular Weight

398.4 g/mol

InChI Key

GCGWWKKSGPETMI-UHFFFAOYSA-N

FDA UNII

135IE10O4Y

1 2D Structure

CAS 90356-78-8

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfanyl-2-hydroxy-2-methylpropanamide

2.1.2 InChI

InChI=1S/C18H14F4N2O2S/c1-17(26,10-27-14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)

2.1.3 InChI Key

GCGWWKKSGPETMI-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(CSC1=CC=C(C=C1)F)(C(=O)NC2=CC(=C(C=C2)C#N)C(F)(F)F)O

2.2 Other Identifiers

2.2.1 UNII

135IE10O4Y

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 90356-78-8

2. Bicalutamide Sulfide

3. N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)thio]-2-hydroxy-2-methylpropionamide

4. Bicalutamide Sulfide, (+/-)-

5. 135ie10o4y

6. N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfanyl-2-hydroxy-2-methylpropanamide

7. N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)thio]-2-hydroxy-2-methylpropanamide

8. N-(4-cyano-3-(trifluoromethyl)phenyl)-3-((4-fluoro-phenyl)thio)-2-hydroxy-2-methylpropanamide

9. N-(4-cyano-3-(trifluoromethyl)phenyl)-3-(4-fluorophenylsulfanyl)-2-hydroxy-2-methylpropionamide

10. (2rs)-n-(4-cyano-3-(trifluoromethyl)phenyl)-3-((4-fluorophenyl)sulfanyl)-2-hydroxy-2-methylpropanamide

11. Propanamide, N-(4-cyano-3-(trifluoromethyl)phenyl)-3-((4-fluorophenyl)thio)-2-hydroxy-2-methyl-

12. Propanamide, N-(4-cyano-3-(trifluoromethyl)phenyl)-3-((4-fluorophenyl)thio)-2-hydroxy-2-methyl-, (+/-)-

13. Propanamide, N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)thio]-2-hydroxy-2-methyl-

14. Bicalutamide Impurity J [ep]

15. Unii-135ie10o4y

16. (2rs)-n-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)sulfanyl]-2-hydroxy-2-methylpropanamide

17. Ec 618-533-8

18. N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenylthio)-2-hydroxy-2-methylpropanamide

19. Schembl899788

20. Chembl171543

21. Dtxsid301020577

22. Mfcd08235143

23. Akos015836118

24. Ac-17498

25. Ds-17521

26. N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)sulfanyl]-2-hydroxy-2-methylpropanamide

27. Propanamide,n-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)thio]-2-hydroxy-2-methyl-

28. Am20041369

29. Bicalutamide Impurity J [ep Impurity]

30. Cs-0154972

31. Ft-0642164

32. 56c788

33. Q27251480

34. 4'-cyano-3-(4-fluorophenylthio)-2-hydroxy-2-methyl-3'-trifluoromethylpropionanilide

35. 4'-cyano-3-(4-fluorophenylthio)2-hydroxy-2-methyl-3'-trifluoromethylpropionanilide

36. N-[3-(trifluoromethyl)-4-cyanophenyl]-2-hydroxy-2-[(4-fluorophenylthio)methyl]propionamide

37. N-(4'-cyano-3'-trifluoro Methylphenyl)-3-(4''-fluor Rophenilthio)-2-hydroxy-2-methylpropionamide

38. N-(4-cyano-3-(trifluoromethyl)phenyl)-3-(4-fluorophenylthio)-2-hydroxy-2-methylpropanamide;n-(4-cyano-3-(trifluoromethyl)phenyl)-3-((4-fluorophenyl)thio)-2-hydroxy-2-methylpropanamide

39. N-[4-cyano-3-(trifluoromethyl)-phenyl-]-3-[4-fluorophenylthio]-2-hydroxy-2-methyl-propionamide

40. N-[4-cyano-3-trifluoromethyl-phenyl]-3-[4-fluorophenyl-thio]-2-hydroxy-2-methyl-propionamide

2.4 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₁₄F₄N₂O₂S
Molecular Weight	398.4 g/mol
XLogP3	3.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	5
Exact Mass	398.07121152 g/mol
Monoisotopic Mass	398.07121152 g/mol
Topological Polar Surface Area	98.4 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	571
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1