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    Vestipitant

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    INTERMEDIATES

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    2D Structure
    Also known as: 334476-46-9, Vestipitant [inn], Gw597599, Gw-597599, S052toi9bi, (2s)-n-[(1r)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-n-methylpiperazine-1-carboxamide
    Molecular Formula
    C23H24F7N3O
    Molecular Weight
    491.4  g/mol
    InChI Key
    SBBYBXSFWOLDDG-JLTOFOAXSA-N
    FDA UNII
    S052TOI9BI
    Vestipitant has been investigated for the treatment of Tinnitus.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperazine-1-carboxamide
    2.1.2 InChI
    InChI=1S/C23H24F7N3O/c1-13-8-18(24)4-5-19(13)20-12-31-6-7-33(20)21(34)32(3)14(2)15-9-16(22(25,26)27)11-17(10-15)23(28,29)30/h4-5,8-11,14,20,31H,6-7,12H2,1-3H3/t14-,20-/m1/s1
    2.1.3 InChI Key
    SBBYBXSFWOLDDG-JLTOFOAXSA-N
    2.1.4 Canonical SMILES
    CC1=C(C=CC(=C1)F)C2CNCCN2C(=O)N(C)C(C)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F
    2.1.5 Isomeric SMILES
    CC1=C(C=CC(=C1)F)[C@H]2CNCCN2C(=O)N(C)[C@H](C)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F
    2.2 Other Identifiers
    2.2.1 UNII
    S052TOI9BI
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Gw-597599

    2. Gw597599

    2.3.2 Depositor-Supplied Synonyms

    1. 334476-46-9

    2. Vestipitant [inn]

    3. Gw597599

    4. Gw-597599

    5. S052toi9bi

    6. (2s)-n-[(1r)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-n-methylpiperazine-1-carboxamide

    7. Unii-s052toi9bi

    8. Vestipitant [who-dd]

    9. Chembl522987

    10. Gtpl5757

    11. Schembl2485871

    12. Dtxsid50187092

    13. Bdbm50413891

    14. Db11949

    15. Q12747348

    16. (2s)-n-[(r)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-n-methyl-2-(4-fluoro-2-methylphenyl)-1-piperazinecarboxamide

    17. 1-piperazinecarboxamide, N-((1r)-1-(3,5-bis(trifluoromethyl)phenyl)ethyl)-2-(4-fluoro-2-methylphenyl)-n-methyl-, (2s)-

    18. 1-piperazinecarboxamide, N-(1-(3,5-bis(trifluoromethyl)phenyl)ethyl)-2-(4-fluoro-2-methylphenyl)-n-methyl-

    19. 2(s)-(4-fluoro-2-methyl-phenyl)-piperazine-1-carboxylic Acid [1-(r)-(3,5-bis-trifluoromethyl-phenyl)-ethyl]-methyl-amide

    20. 2-(s)-(4-fluoro-2-methyl-phenyl)-piperazine-1 Carboxylic Acid [1-(r)-(3,5-bis-trifluoromethyl-phenyl)-ethyl]-methyl-amide

    21. 2-(s)-(4-fluoro-2-methyl-phenyl)-piperazine-1-carboxylic Acid [1-(r)-(3,5-bis-trifluoromethyl-phenyl)-ethyl]-methyl-amide

    2.4 Create Date
    2006-10-25
    3 Chemical and Physical Properties
    Molecular Weight 491.4 g/mol
    Molecular Formula C23H24F7N3O
    XLogP34.7
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count9
    Rotatable Bond Count3
    Exact Mass491.18075953 g/mol
    Monoisotopic Mass491.18075953 g/mol
    Topological Polar Surface Area35.6 Ų
    Heavy Atom Count34
    Formal Charge0
    Complexity679
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Pharmacology and Biochemistry
    4.1 MeSH Pharmacological Classification

    Neurokinin-1 Receptor Antagonists

    Compounds that inhibit or block the activity of NEUROKININ-1 RECEPTORS. (See all compounds classified as Neurokinin-1 Receptor Antagonists.)

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