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    Tarafenacin

    DEVELOPMENTS

    PharmaCompass
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    2D Structure
    Also known as: 385367-47-5, Tarafenacin [inn], Ldv98un52y, Chembl1779046, Svt-40776, Unii-ldv98un52y
    Molecular Formula
    C21H20F4N2O2
    Molecular Weight
    408.4  g/mol
    InChI Key
    UXZDMXYRRQJIBJ-IBGZPJMESA-N
    FDA UNII
    LDV98UN52Y
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(3-fluorophenyl)-N-[(3,4,5-trifluorophenyl)methyl]carbamate
    2.1.2 InChI
    InChI=1S/C21H20F4N2O2/c22-15-2-1-3-16(10-15)27(11-13-8-17(23)20(25)18(24)9-13)21(28)29-19-12-26-6-4-14(19)5-7-26/h1-3,8-10,14,19H,4-7,11-12H2/t19-/m0/s1
    2.1.3 InChI Key
    UXZDMXYRRQJIBJ-IBGZPJMESA-N
    2.1.4 Canonical SMILES
    C1CN2CCC1C(C2)OC(=O)N(CC3=CC(=C(C(=C3)F)F)F)C4=CC(=CC=C4)F
    2.1.5 Isomeric SMILES
    C1CN2CCC1[C@H](C2)OC(=O)N(CC3=CC(=C(C(=C3)F)F)F)C4=CC(=CC=C4)F
    2.2 Other Identifiers
    2.2.1 UNII
    LDV98UN52Y
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Svt-40776

    2.3.2 Depositor-Supplied Synonyms

    1. 385367-47-5

    2. Tarafenacin [inn]

    3. Ldv98un52y

    4. Chembl1779046

    5. Svt-40776

    6. Unii-ldv98un52y

    7. (3r)-1-azabicyclo[2.2.2]octan-3-yl (3-fluorophenyl)[(3,4,5-trifluorophenyl)methyl]carbamate

    8. (3r)-1-azabicyclo(2.2.2)octan-3-yl (3-fluorophenyl)((3,4,5-trifluorophenyl)methyl)carbamate

    9. Tarafenacin(svt-40776)

    10. Tarafenacin [who-dd]

    11. Schembl2278264

    12. Ex-a209

    13. Dtxsid301319099

    14. Zinc3965738

    15. Bdbm50344283

    16. Mfcd19443715

    17. (3r)-1-az2,4(1habicyclo(2.2.2)octan-3-yl (3-fluorophenyl)((3,4,5-trifluorophenyl)methyl)carbamate

    18. Ac-30285

    19. Hy-14825

    20. J-690291

    21. Q27282936

    22. (r)-quinuclidin-3-yl 3-fluorophenyl(3,4,5-trifluorobenzyl)carbamate

    23. (3r)-(3-fluorophenyl)-(3,4,5-trifluorobenzyl)carbamic Acid 1-aza-bicyclo[2.2.2]oct-3-yl Ester

    24. (3r)-1-azabicyclo[2.2.2]octan-3-yl N-(3-fluorophenyl)-n-[(3,4,5-trifluorophenyl)methyl]carbamate

    25. [(3r)-1-azabicyclo[2.2.2]octan-3-yl] N-(3-fluorophenyl)-n-[(3,4,5-trifluorophenyl)methyl]carbamate

    2.4 Create Date
    2009-02-16
    3 Chemical and Physical Properties
    Molecular Weight 408.4 g/mol
    Molecular Formula C21H20F4N2O2
    XLogP34.2
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count7
    Rotatable Bond Count5
    Exact Mass408.14609053 g/mol
    Monoisotopic Mass408.14609053 g/mol
    Topological Polar Surface Area32.8 Ų
    Heavy Atom Count29
    Formal Charge0
    Complexity563
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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