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    Serlopitant

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    2D Structure
    Also known as: 860642-69-9, Vpd-737, Serlopitant [usan], Mk-0594, Chembl447955, 3-((3ar,4r,5s,7as)-5-((r)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-4-(4-fluorophenyl)hexahydro-1h-isoindol-2(3h)-yl)cyclopent-2-enone
    Molecular Formula
    C29H28F7NO2
    Molecular Weight
    555.5  g/mol
    InChI Key
    FLNYCRJBCNNHRH-OIYLJQICSA-N
    FDA UNII
    277V92K32B
    Serlopitant has been investigated for the treatment of Prurigo Nodularis.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    3-[(3aR,4R,5S,7aS)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]cyclopent-2-en-1-one
    2.1.2 InChI
    InChI=1S/C29H28F7NO2/c1-16(19-10-20(28(31,32)33)12-21(11-19)29(34,35)36)39-26-9-4-18-14-37(23-7-8-24(38)13-23)15-25(18)27(26)17-2-5-22(30)6-3-17/h2-3,5-6,10-13,16,18,25-27H,4,7-9,14-15H2,1H3/t16-,18-,25-,26+,27+/m1/s1
    2.1.3 InChI Key
    FLNYCRJBCNNHRH-OIYLJQICSA-N
    2.1.4 Canonical SMILES
    CC(C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)OC2CCC3CN(CC3C2C4=CC=C(C=C4)F)C5=CC(=O)CC5
    2.1.5 Isomeric SMILES
    C[C@H](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)O[C@H]2CC[C@@H]3CN(C[C@H]3[C@@H]2C4=CC=C(C=C4)F)C5=CC(=O)CC5
    2.2 Other Identifiers
    2.2.1 UNII
    277V92K32B
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 860642-69-9

    2. Vpd-737

    3. Serlopitant [usan]

    4. Mk-0594

    5. Chembl447955

    6. 3-((3ar,4r,5s,7as)-5-((r)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-4-(4-fluorophenyl)hexahydro-1h-isoindol-2(3h)-yl)cyclopent-2-enone

    7. Serlopitant (usan)

    8. 277v92k32b

    9. 3-((3ar,4r,5s,7as)-5-((1r)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-4-(4 Fluorophenyl)octahydro-2h-isoindol-2-yl)cyclopent-2-en-1-one

    10. 3-[(3ar,4r,5s,7as)-5-[(1r)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]cyclopent-2-en-1-one

    11. Serlopitant [usan:inn]

    12. Unii-277v92k32b

    13. Vpd 737

    14. Serlopitant [inn]

    15. Serlopitant [who-dd]

    16. Gtpl9280

    17. Schembl3183159

    18. C29h28f7no2

    19. Dtxsid701006599

    20. Bdbm50277511

    21. Mfcd18782619

    22. Compound 17 (jiang Et Al. 2009)

    23. Db12973

    24. Vpd-737; Mk-0594

    25. Hy-12114

    26. Cs-0003087

    27. D09378

    28. Q21098912

    29. 2-cyclopenten-1-one, 3-((3ar,4r,5s,7as)-5-((1r)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-4-(4-fluorophenyl)octahydro-2h-isoindol-2-yl)-

    30. 3-((3ar,4r,5s,7as)-5-((r)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-4-(4-fluorophenyl)octahydro-2h-isoindol-2-yl)cyclopent-2-en-1-one

    31. 3-[(3ar,4r,5s,7as)-5-{(1r)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}-4-(4-fluorophenyl)-octahydro-2h-isoindol-2-yl]cyclopent-2-en-1-one

    32. 3-[(3ar,4r,5s,7as)-5-{(1r)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}-4-(4-fluorophenyl)octahydro-1h-isoindol-2-yl]cyclopent-2-en-1-one

    33. 3-[5-{1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}-4-(4-fluorophenyl)octahydro-2h-isoindol-2-yl]cyclopent-2-en-1-one

    2.4 Create Date
    2008-01-28
    3 Chemical and Physical Properties
    Molecular Weight 555.5 g/mol
    Molecular Formula C29H28F7NO2
    XLogP36.6
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count10
    Rotatable Bond Count5
    Exact Mass555.20082627 g/mol
    Monoisotopic Mass555.20082627 g/mol
    Topological Polar Surface Area29.5 Ų
    Heavy Atom Count39
    Formal Charge0
    Complexity888
    Isotope Atom Count0
    Defined Atom Stereocenter Count5
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Drug and Medication Information
    4.1 Drug Indication

    Treatment of prurigo nodularis

    5 Pharmacology and Biochemistry
    5.1 MeSH Pharmacological Classification

    Neurokinin-1 Receptor Antagonists

    Compounds that inhibit or block the activity of NEUROKININ-1 RECEPTORS. (See all compounds classified as Neurokinin-1 Receptor Antagonists.)