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    CAS 154477-55-1

    BUILDING BLOCK

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    2D Structure
    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
    1 2D Structure

    2D Structure

    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