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    CAS 43076-30-8

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: Terfenadone, 43076-30-8, 1-(4-tert-butylphenyl)-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butan-1-one, Chembl205154, W5xzu6s762, 1-(4-(tert-butyl)phenyl)-4-(4-(hydroxydiphenylmethyl)piperidin-1-yl)butan-1-one
    Molecular Formula
    C32H39NO2
    Molecular Weight
    469.7  g/mol
    InChI Key
    YCADFOXVGUGHRV-UHFFFAOYSA-N
    FDA UNII
    W5XZU6S762
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    1-(4-tert-butylphenyl)-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butan-1-one
    2.1.2 InChI
    InChI=1S/C32H39NO2/c1-31(2,3)26-18-16-25(17-19-26)30(34)15-10-22-33-23-20-29(21-24-33)32(35,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-14,16-19,29,35H,10,15,20-24H2,1-3H3
    2.1.3 InChI Key
    YCADFOXVGUGHRV-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC(C)(C)C1=CC=C(C=C1)C(=O)CCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O
    2.2 Other Identifiers
    2.2.1 UNII
    W5XZU6S762
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. Terfenadone

    2. 43076-30-8

    3. 1-(4-tert-butylphenyl)-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butan-1-one

    4. Chembl205154

    5. W5xzu6s762

    6. 1-(4-(tert-butyl)phenyl)-4-(4-(hydroxydiphenylmethyl)piperidin-1-yl)butan-1-one

    7. 4'-tert-butyl-4-[4-(hydroxybenzhydryl)piperidino]butyrophenone

    8. 1-(4-(1,1-dimethylethyl)phenyl)-4-(4-(hydroxydiphenylmethyl)piperidin-1-yl)butan-1-one

    9. Einecs 256-074-1

    10. 1-[4-(1,1-dimethylethyl)phenyl]-4-[4-(hydroxydiphenylmethyl)-1-piperidinyl]-1-butanone

    11. 1-(4-(1,1-dimethylethyl)phenyl)-4-(4-(hydroxydiphenylmethyl)-1-piperidinyl)-1-butanone

    12. 1-[4-(1,1-dimethylethyl)phenyl]-4-[4-(hydroxydiphenylmethyl)piperidin-1-yl]butan-1-one (terfenadone)

    13. Terfenadinone

    14. Unii-w5xzu6s762

    15. Mls006010685

    16. Schembl11364486

    17. Dtxsid90195676

    18. Mdl 9917

    19. Vuf 4590

    20. Vuf-4590

    21. Bdbm50183084

    22. Zinc31982451

    23. 1-butanone, 1-(4-(1,1-dimethylethyl)phenyl)-4-(4-(hydroxydiphenylmethyl)-1-piperidinyl)-

    24. Smr004701666

    25. Terfenadine Impurity A [ep Impurity]

    26. W-110981

    27. 4'-tert-butyl-4-[4-(hydroxybenzhydryl)piperidino]putyrophenone

    28. 4'-tert-butyl-4-[4-(hydroxydiphenylmethyl)piperidinyl]butyrophenone

    29. 1-(4-(tert-butyl)phenyl)-4-(4-(hydroxydiphenylmethyl) Piperidin-1-yl)butan-1-one

    30. 1-(4-tert-butylphenyl)-4-[4-[hydroxy(diphenyl)methyl]-1-piperidyl]butan-1-one

    31. 4'-tert-butyl-4-[4-(alpha-hydroxy-alpha-phenylbenzyl)piperidino]butyrophenone

    32. 4-(4'-(hydroxydiphenylmethyl)piperidin-1-yl)-1-(4-tert-butylphenyl)butan-1-one

    33. Terfenadine Related Compound A, United States Pharmacopeia (usp) Reference Standard

    2.4 Create Date
    2005-08-08
    3 Chemical and Physical Properties
    Molecular Weight 469.7 g/mol
    Molecular Formula C32H39NO2
    XLogP36.7
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count9
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area40.5
    Heavy Atom Count35
    Formal Charge0
    Complexity621
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1