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    CAS 90356-78-8

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    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

    2D Structure

    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