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    Technical details about CAS 1034975-62-6, learn more about the structure, uses, toxicity, action, side effects and more

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    CAS 1034975-62-6

    BUILDING BLOCK

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    2D Structure
    Also known as: 1034975-62-6, 4-(4-methylpiperazin-1-yl)-2-(2,2,2-trifluoro-n-(tetrahydro-2h-pyran-4-yl)acetamido)benzoic acid 2,2,2-trifluoroacetate, 4-(4-methyl-1-piperazinyl)-2-[(4-tetrahydropyranyl)(2,2,2-trifluoroacetyl)amino]benzoicacidtrifluoroacetate, 4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoic acid;2,2,2-trifluoroacetic acid, Starbld0024908, Schembl591601
    Molecular Formula
    C21H25F6N3O6
    Molecular Weight
    529.4  g/mol
    InChI Key
    JKABYDPZTNAPTE-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoic acid;2,2,2-trifluoroacetic acid
    2.1.2 InChI
    InChI=1S/C19H24F3N3O4.C2HF3O2/c1-23-6-8-24(9-7-23)14-2-3-15(17(26)27)16(12-14)25(18(28)19(20,21)22)13-4-10-29-11-5-13;3-2(4,5)1(6)7/h2-3,12-13H,4-11H2,1H3,(H,26,27);(H,6,7)
    2.1.3 InChI Key
    JKABYDPZTNAPTE-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CN1CCN(CC1)C2=CC(=C(C=C2)C(=O)O)N(C3CCOCC3)C(=O)C(F)(F)F.C(=O)(C(F)(F)F)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 1034975-62-6

    2. 4-(4-methylpiperazin-1-yl)-2-(2,2,2-trifluoro-n-(tetrahydro-2h-pyran-4-yl)acetamido)benzoic Acid 2,2,2-trifluoroacetate

    3. 4-(4-methyl-1-piperazinyl)-2-[(4-tetrahydropyranyl)(2,2,2-trifluoroacetyl)amino]benzoicacidtrifluoroacetate

    4. 4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoic Acid;2,2,2-trifluoroacetic Acid

    5. Starbld0024908

    6. Schembl591601

    7. Ac8998

    8. Mfcd28137881

    9. 4-(4-methylpiperazin-1-yl)-2-[(tetrahydropyran-4-yl)(2,2,2-trifluoroacetyl)amino]benzoic Acid Trifluoroacetate

    10. Bs-46995

    11. Da-23180

    12. Sy253267

    13. 4-(4-methyl-piperazin-1-yl)-2-[(tetrahydro-pyran-4-yl)-(2,2,2-trifluoro-acetyl)-amino]-benzoic Acid Trifluoroacetate

    2.3 Create Date
    2015-02-02
    3 Chemical and Physical Properties
    Molecular Weight 529.4 g/mol
    Molecular Formula C21H25F6N3O6
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count14
    Rotatable Bond Count4
    Exact Mass529.16475450 g/mol
    Monoisotopic Mass529.16475450 g/mol
    Topological Polar Surface Area111 Ų
    Heavy Atom Count36
    Formal Charge0
    Complexity673
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2