CAS 90356-78-8

Chemistry, 2 End Use API, 6 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

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CAS Number

90356-78-8

Intermediate Name

N-(4-Cyano-3-(trifluoromethyl)pheny...

About the Company

Founded in 1986, Kekule has developed from a manufacturer of few molecules to a preferred vendor for many...

Founded in 1986, Kekule has developed from a manufacturer of few molecules to a preferred vendor for many complex molecules requiring multistage synthesis. Working with customers across the world, Kekule has always leveraged its strengths in basic chemistry as well as chemical engineering to deliver high quality APIs and Intermediates in time and at competitive prices. Our value based approach to business has been a foundation for a mutually beneficial long term relationship with our customers. Our employees, technology and infrastructure match the highest international standards.

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