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    JNT-517

    DEVELOPMENTS

    PharmaCompass
    Xls

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    2D Structure
    Also known as: Jnt-517, Jnt517, 2837993-05-0, 5p44ndu6ac, Gtpl12899, Glxc-27758
    Molecular Formula
    C18H22F4N4O3
    Molecular Weight
    418.4  g/mol
    InChI Key
    FNRHWODWSBDOOY-CYBMUJFWSA-N
    FDA UNII
    5P44NDU6AC
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (3R)-3-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]piperidine-1-carboxamide
    2.1.2 InChI
    InChI=1S/C18H22F4N4O3/c19-15-8-14(29-18(20,21)22)6-3-11(15)9-24-17(28)26(12-4-5-12)13-2-1-7-25(10-13)16(23)27/h3,6,8,12-13H,1-2,4-5,7,9-10H2,(H2,23,27)(H,24,28)/t13-/m1/s1
    2.1.3 InChI Key
    FNRHWODWSBDOOY-CYBMUJFWSA-N
    2.1.4 Canonical SMILES
    C1CC(CN(C1)C(=O)N)N(C2CC2)C(=O)NCC3=C(C=C(C=C3)OC(F)(F)F)F
    2.1.5 Isomeric SMILES
    C1C[C@H](CN(C1)C(=O)N)N(C2CC2)C(=O)NCC3=C(C=C(C=C3)OC(F)(F)F)F
    2.2 Other Identifiers
    2.2.1 UNII
    5P44NDU6AC
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. Jnt-517

    2. Jnt517

    3. 2837993-05-0

    4. 5p44ndu6ac

    5. Gtpl12899

    6. Glxc-27758

    7. Ex-a8059

    8. Hy-156682

    9. Cs-0889158

    10. (3r)-3-[1-cyclopropyl({[2-fluoro-4-(trifluoromethoxy)phenyl]methyl}carbamoyl)amino]piperidine-1-carboxamide

    11. (r)-3-(1-cyclopropyl-3-(2-fluoro-4-(trifluoromethoxy)benzyl)ureido)piperidine-1-carboxamide

    12. 1-piperidinecarboxamide, 3-[cyclopropyl[[[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]amino]carbonyl]amino]-, (3r)-

    2.4 Create Date
    2023-10-08
    3 Chemical and Physical Properties
    Molecular Weight 418.4 g/mol
    Molecular Formula C18H22F4N4O3
    XLogP32.4
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count7
    Rotatable Bond Count5
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area87.9
    Heavy Atom Count29
    Formal Charge0
    Complexity602
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1