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    CAS 209860-88-8

    BUILDING BLOCK

    PharmaCompass
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    2D Structure
    Also known as: 209860-88-8, Tafluprost (free acid), Afp-172, Unii-wtv8epz396, Wtv8epz396, 5-heptenoic acid, 7-((1r,2r,3r,5s)-2-((1e)-3,3-difluoro-4-phenoxy-1-buten-1-yl)-3,5-dihydroxycyclopentyl)-, (5z)-
    Molecular Formula
    C22H28F2O5
    Molecular Weight
    410.5  g/mol
    InChI Key
    KIQXRQVVYTYYAZ-VKVYFNERSA-N
    FDA UNII
    WTV8EPZ396
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (Z)-7-[(1R,2R,3R,5S)-2-[(E)-3,3-difluoro-4-phenoxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
    2.1.2 InChI
    InChI=1S/C22H28F2O5/c23-22(24,15-29-16-8-4-3-5-9-16)13-12-18-17(19(25)14-20(18)26)10-6-1-2-7-11-21(27)28/h1,3-6,8-9,12-13,17-20,25-26H,2,7,10-11,14-15H2,(H,27,28)/b6-1-,13-12+/t17-,18-,19+,20-/m1/s1
    2.1.3 InChI Key
    KIQXRQVVYTYYAZ-VKVYFNERSA-N
    2.1.4 Canonical SMILES
    C1C(C(C(C1O)C=CC(COC2=CC=CC=C2)(F)F)CC=CCCCC(=O)O)O
    2.1.5 Isomeric SMILES
    C1[C@@H]([C@@H]([C@H]([C@@H]1O)/C=C/C(COC2=CC=CC=C2)(F)F)C/C=C\CCCC(=O)O)O
    2.2 Other Identifiers
    2.2.1 UNII
    WTV8EPZ396
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. (5z)-7-((1r,2r, 3r,5s)-2-((1e)-3,3-difluoro-4-phenoxy -1-butenyl)-3,5-dihydroxycyclopentyl)-5-heptenoic Acid

    2. 7-(2-(3,3-difluoro-4-phenoxy -1-butenyl)-3,5-dihydroxycyclopentyl)-5-heptenoic Acid

    3. Afp-172

    2.3.2 Depositor-Supplied Synonyms

    1. 209860-88-8

    2. Tafluprost (free Acid)

    3. Afp-172

    4. Unii-wtv8epz396

    5. Wtv8epz396

    6. 5-heptenoic Acid, 7-((1r,2r,3r,5s)-2-((1e)-3,3-difluoro-4-phenoxy-1-buten-1-yl)-3,5-dihydroxycyclopentyl)-, (5z)-

    7. (z)-7-((1r,2r,3r,5s)-2-((e)-3,3-difluoro-4-phenoxybut-1-en-1-yl)-3,5-dihydroxycyclopentyl)hept-5-enoic Acid

    8. 5-heptenoic Acid, 7-[(1r,2r,3r,5s)-2-[(1e)-3,3-difluoro-4-phenoxy-1-buten-1-yl]-3,5-dihydroxycyclopentyl]-, (5z)-

    9. 9alpha,11alpha-dihydroxy-15,15-difluoro-16-phenoxy-17,18,19,20-tetranor-prosta-5z,13e-dien-1-oic Acid

    10. Tafluprostacid

    11. Taluprost Acid

    12. Gtpl7452

    13. Schembl5575658

    14. Afp-175

    15. Hms3649d22

    16. (z)-7-[(1r,2r,3r,5s)-2-[(e)-3,3-difluoro-4-phenoxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic Acid

    17. Amy30133

    18. Ex-a4658

    19. Hy-b0601

    20. Zinc34059866

    21. Bt179039

    22. Cs-0092969

    23. E72629

    24. Sr-01000946706

    25. J-502621

    26. Sr-01000946706-1

    27. Q27088924

    28. (5e)-7-{2-[(1e)-3,3-difluoro-4-phenoxy-1-buten-1-yl]-3,5-dihydroxycyclopentyl}-5-heptenoic Acid

    29. (5z)-7-((1r,2r,3r,5s)-2-((e)-3,3-difluoro-4-phenoxybut-1-enyl)-3,5-dihydroxycyclopentyl)hept-5-enoic Acid

    30. (z)-7-((1r,2r,3r,5s)-2-((e)-3,3-difluoro-4-phenoxybut-1-en-1-yl)-3,5-dihydroxy Cyclopentyl)hept-5-enoic Acid

    31. (z)-7-((1r,2r,3r,s)-2-((e)-3,3-difluoro-4-phenoxybut-1-en-1-yl)-3,5-dihydroxy Cyclopentyl)hept-5-enoic Acid

    32. (z)-7-[(1r,2r,3r,5s)-2-[(e)-3,3-difluoro-4-(phenoxy)but-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic Acid

    33. 16-phenoxy-15-deoxy-15,15-difluoro-17,18,19,20-tetranor-prostaglandin F2 Inverted Exclamation Marka

    2.4 Create Date
    2006-10-25
    3 Chemical and Physical Properties
    Molecular Weight 410.5 g/mol
    Molecular Formula C22H28F2O5
    XLogP33.3
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count7
    Rotatable Bond Count11
    Exact Mass410.19048031 g/mol
    Monoisotopic Mass410.19048031 g/mol
    Topological Polar Surface Area87 Ų
    Heavy Atom Count29
    Formal Charge0
    Complexity557
    Isotope Atom Count0
    Defined Atom Stereocenter Count4
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count2
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1