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    Cedirogant

    DEVELOPMENTS

    DIGITAL CONTENT

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    2D Structure
    Also known as: Unii-x6466m4lvp, 2055496-11-0, Cedirogant [inn], Cedirogant [usan], Abbv-157, X6466m4lvp
    Molecular Formula
    C24H20Cl3F3N2O3
    Molecular Weight
    547.8  g/mol
    InChI Key
    MNEOHCYSHVKLIC-UHFFFAOYSA-N
    FDA UNII
    X6466M4LVP
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-[1-[2,4-dichloro-3-[[7-chloro-5-(trifluoromethyl)indol-1-yl]methyl]benzoyl]piperidin-4-yl]acetic acid
    2.1.2 InChI
    InChI=1S/C24H20Cl3F3N2O3/c25-18-2-1-16(23(35)31-6-3-13(4-7-31)9-20(33)34)21(27)17(18)12-32-8-5-14-10-15(24(28,29)30)11-19(26)22(14)32/h1-2,5,8,10-11,13H,3-4,6-7,9,12H2,(H,33,34)
    2.1.3 InChI Key
    MNEOHCYSHVKLIC-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1CN(CCC1CC(=O)O)C(=O)C2=C(C(=C(C=C2)Cl)CN3C=CC4=CC(=CC(=C43)Cl)C(F)(F)F)Cl
    2.2 Other Identifiers
    2.2.1 UNII
    X6466M4LVP
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. Unii-x6466m4lvp

    2. 2055496-11-0

    3. Cedirogant [inn]

    4. Cedirogant [usan]

    5. Abbv-157

    6. X6466m4lvp

    7. (1-(2,4-dichloro-3-((7-chloro-5-(trifluoromethyl)-1hindol-1-yl)methyl)benzoyl)piperidin-4-yl)acetic Acid

    8. 2-[1-[2,4-dichloro-3-[[7-chloro-5-(trifluoromethyl)indol-1-yl]methyl]benzoyl]piperidin-4-yl]acetic Acid

    9. 4-piperidineacetic Acid, 1-(2,4-dichloro-3-((7-chloro-5-(trifluoromethyl)-1h-indol-1-yl)methyl)benzoyl)-

    10. Schembl18299842

    11. Abv-157

    12. Bdbm292795

    13. Ex-a5810

    14. Us10106501, Example Ei-5

    15. Us10106501, Example Ei-6

    16. Who 11460

    17. Hy-137434

    18. Cs-0138634

    19. F77949

    20. 2-(1-(2,4-dichloro-3-((7-chloro-5-(trifluoromethyl)-1h-indol-1-yl)methyl)benzoyl)piperidin-4-yl)acetic Acid

    2.4 Create Date
    2017-02-18
    3 Chemical and Physical Properties
    Molecular Weight 547.8 g/mol
    Molecular Formula C24H20Cl3F3N2O3
    XLogP36.1
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count5
    Exact Mass546.049160 g/mol
    Monoisotopic Mass546.049160 g/mol
    Topological Polar Surface Area62.5 Ų
    Heavy Atom Count35
    Formal Charge0
    Complexity781
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1