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    Chemistry

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    Also known as: 1456803-37-4, Benzoic acid, 4-itro-, compd. with (3s,5s,6r)-3-mino-6-ethyl-5-henyl-1-(2,2,2-rifluoroethyl)-2-iperidinone (1:1)
    Molecular Formula
    C21H22F3N3O5
    Molecular Weight
    453.4  g/mol
    InChI Key
    NLKPXTXSNDZRNG-GWFKABJVSA-N
    CAS 1456803-37-4
    1 2D Structure

    CAS 1456803-37-4

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (3S,5S,6R)-3-amino-6-methyl-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-2-one;4-nitrobenzoic acid
    2.1.2 InChI
    InChI=1S/C14H17F3N2O.C7H5NO4/c1-9-11(10-5-3-2-4-6-10)7-12(18)13(20)19(9)8-14(15,16)17;9-7(10)5-1-3-6(4-2-5)8(11)12/h2-6,9,11-12H,7-8,18H2,1H3;1-4H,(H,9,10)/t9-,11-,12+;/m1./s1
    2.1.3 InChI Key
    NLKPXTXSNDZRNG-GWFKABJVSA-N
    2.1.4 Canonical SMILES
    CC1C(CC(C(=O)N1CC(F)(F)F)N)C2=CC=CC=C2.C1=CC(=CC=C1C(=O)O)[N+](=O)[O-]
    2.1.5 Isomeric SMILES
    C[C@@H]1[C@@H](C[C@@H](C(=O)N1CC(F)(F)F)N)C2=CC=CC=C2.C1=CC(=CC=C1C(=O)O)[N+](=O)[O-]
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 1456803-37-4

    2. Benzoic Acid, 4-itro-, Compd. With (3s,5s,6r)-3-mino-6-ethyl-5-henyl-1-(2,2,2-rifluoroethyl)-2-iperidinone (1:1)

    2.3 Create Date
    2013-12-16
    3 Chemical and Physical Properties
    Molecular Weight 453.4 g/mol
    Molecular Formula C21H22F3N3O5
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count9
    Rotatable Bond Count3
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area129
    Heavy Atom Count32
    Formal Charge0
    Complexity543
    Isotope Atom Count0
    Defined Atom Stereocenter Count3
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2

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