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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

CAS 90356-78-8
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 Weight 398.4 g/mol
Molecular Formula C18H14F4N2O2S
XLogP33.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Exact Mass398.07121152 g/mol
Monoisotopic Mass398.07121152 g/mol
Topological Polar Surface Area98.4 Ų
Heavy Atom Count27
Formal Charge0
Complexity571
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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