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    BUILDING BLOCK

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    Chemistry

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    Also known as: 154477-55-1, 2-[4-[4-[4-(hydroxydiphenylmethyl)-1-piperidinyl]-1-oxobutyl]phenyl]-2,2-dimethylacetic acid methyl ester, Methyl 2-[4-[4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butanoyl]phenyl]-2-methylpropanoate, Methyl 2-(4-{4-[4-(hydroxydiphenylmethyl)piperidin-1-yl]butanoyl}phenyl)-2-methylpropanoate, Methyl ketofexofenadine, Schembl2265221
    Molecular Formula
    C33H39NO4
    Molecular Weight
    513.7  g/mol
    InChI Key
    PGQMZSGBFIPEKX-UHFFFAOYSA-N
    CAS 154477-55-1
    1 2D Structure

    CAS 154477-55-1

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    methyl 2-[4-[4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butanoyl]phenyl]-2-methylpropanoate
    2.1.2 InChI
    InChI=1S/C33H39NO4/c1-32(2,31(36)38-3)26-18-16-25(17-19-26)30(35)15-10-22-34-23-20-29(21-24-34)33(37,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-14,16-19,29,37H,10,15,20-24H2,1-3H3
    2.1.3 InChI Key
    PGQMZSGBFIPEKX-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC(C)(C1=CC=C(C=C1)C(=O)CCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)C(=O)OC
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 154477-55-1

    2. 2-[4-[4-[4-(hydroxydiphenylmethyl)-1-piperidinyl]-1-oxobutyl]phenyl]-2,2-dimethylacetic Acid Methyl Ester

    3. Methyl 2-[4-[4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butanoyl]phenyl]-2-methylpropanoate

    4. Methyl 2-(4-{4-[4-(hydroxydiphenylmethyl)piperidin-1-yl]butanoyl}phenyl)-2-methylpropanoate

    5. Methyl Ketofexofenadine

    6. Schembl2265221

    7. 1-oxo Fexofenadine Methyl Ester

    8. Bcp29183

    9. Mfcd08063765

    10. Zinc21991763

    11. Akos015891244

    12. Ac-8098

    13. Ds-3688

    14. Cs-0154635

    15. Ft-0653807

    16. D94841

    17. 477h551

    18. J-009107

    19. Methyl2-(4-(4-(4-(hydroxydiphenylmethyl)piperidin-1-yl)butanoyl)phenyl)-2-methylpropanoate

    20. 4-[4-[4-(hydroxydiphenylmethyl)-1-piperidinyl]-1-oxo-butyl]-alpha,alpha-dimethylbenzeneacetic Acid Methyl Ester

    21. 4-[4-[4-(hydroxydiphenylmethyl)-1-piperidinyl]-1-oxobutyl] -alpha,alpha-dimethylbenzeneacetic Acid Methyl Ester

    22. 4-[4-[4-(hydroxydiphenylmethyl)-1-piperidinyl]-1-oxobutyl]-alpha, Alpha-dimethylbenzeneacetic Acid Methyl Ester

    23. 4-[4-[4-(hydroxydiphenylmethyl)-1-piperidinyl]-1-oxobutyl]-alpha,alpha-dimethylbenzeneacetic Acid Methyl Ester

    24. 4-[4-[4-(hydroxydiphenylmethyl)-1-piperidinyl]-1-oxobutyl]-alpha,alpha-dimethylbenzeneacetic Acid, Methyl Ester

    25. 4-[4-[4-(hydroxydiphenylmethyl)-1-piperidinyl]-1oxobutyl]-alpha,alpha-dimethylbenzeneacetic Acid, Methyl Ester

    26. Meth Yl 4-[4-[4-(hydroxydiphenylmethy)-1-piperidinyl]-1-oxobutyl]-alpha,alpha-dimethylphenylacetate

    27. Methyl 2-(4-(4-(4-(hydroxydiphenylmethyl) Piperidin-1-yl)butanoyl)phenyl)-2-methylpropanoate

    28. Methyl 2-(4-(4-(4-(hydroxydiphenylmethyl)piperidin-1-yl)butanoyl)phenyl)-2-methyl-propanoate

    29. Methyl 4-[4-[-4-(hydroxydiphenylmethyl)-1-piperidinyl]-1-oxobutyl]-alpha,alpha-dimethylphenylacetate

    30. Methyl 4-[4-[4-(hydroxydiphenylmethyl)-1-pip Eridinyl]-1-oxobutyl]-alpha,alpha-dimethylphenylacetate

    31. Methyl 4-[4-[4-(hydroxydiphenylmethyl)-1-piperidinyl]-1-oxobutyl]-alpha, Alpha-dimethylphenylacetate

    32. Methyl 4-[4-[4-(hydroxydiphenylmethyl)-1-piperidinyl]-1-oxobutyl]-alpha,alpha-dimethylphenylacetate

    33. Methyl-4-4(4-hydroxy Diphenyl-methyl)-piperidine-1-oxobutyl-2-2-dimethyl Phenyl 2-[4-[4-[4-(hydroxydiphenylmethyl)-1-piperidinyl]-1-oxobutyl]phenyl]-2,2-dimethylacetic Acid Meth

    2.3 Create Date
    2006-10-25
    3 Chemical and Physical Properties
    Molecular Weight 513.7 g/mol
    Molecular Formula C33H39NO4
    XLogP35.7
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count11
    Exact Mass513.28790873 g/mol
    Monoisotopic Mass513.28790873 g/mol
    Topological Polar Surface Area66.8 Ų
    Heavy Atom Count38
    Formal Charge0
    Complexity733
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

    BUILDING BLOCK

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