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    CAS 200000-59-5 manufacturers and suppliers on PharmaCompass

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    Aprepitant Intermediate I

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    Aprepitant Intermediate I
    Also known as: 200000-59-5, (2r,3s)-2-[(1r)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine;4-methylbenzenesulfonic acid, (2r,3s)-2-[(1r)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine 4-methylbenzenesulfonate, (2r,3s)-2-((1r)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)morpholine 4-methylbenzenesulfonate, Schembl3592591, Dtxsid30469085
    Molecular Formula
    C27H26F7NO5S
    Molecular Weight
    609.6  g/mol
    InChI Key
    SQSDKFVTNMLFGV-YNXGUESPSA-N
    1 2D Structure

    Aprepitant Intermediate I

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine;4-methylbenzenesulfonic acid
    2.1.2 InChI
    InChI=1S/C20H18F7NO2.C7H8O3S/c1-11(13-8-14(19(22,23)24)10-15(9-13)20(25,26)27)30-18-17(28-6-7-29-18)12-2-4-16(21)5-3-12;1-6-2-4-7(5-3-6)11(8,9)10/h2-5,8-11,17-18,28H,6-7H2,1H3;2-5H,1H3,(H,8,9,10)/t11-,17+,18-;/m1./s1
    2.1.3 InChI Key
    SQSDKFVTNMLFGV-YNXGUESPSA-N
    2.1.4 Canonical SMILES
    CC1=CC=C(C=C1)S(=O)(=O)O.CC(C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)OC2C(NCCO2)C3=CC=C(C=C3)F
    2.1.5 Isomeric SMILES
    CC1=CC=C(C=C1)S(=O)(=O)O.C[C@H](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)O[C@@H]2[C@@H](NCCO2)C3=CC=C(C=C3)F
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 200000-59-5

    2. (2r,3s)-2-[(1r)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine;4-methylbenzenesulfonic Acid

    3. (2r,3s)-2-[(1r)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine 4-methylbenzenesulfonate

    4. (2r,3s)-2-((1r)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)morpholine 4-methylbenzenesulfonate

    5. Schembl3592591

    6. Dtxsid30469085

    7. Amy32561

    8. Bcp07703

    9. Mfcd13183777

    10. Akos015999500

    11. Gs-2607

    12. Cs-0162596

    13. (2r,3s)-2-((r)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)morpholine4-methylbenzenesulfonate

    14. (2r,3s)-2-[(1r)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine; 4-methylbenzene-1-sulfonic Acid

    15. 2-(r)-(1-(r)-(3,5-bis(trifluoromethyl)phenyl)-ethoxy)-3-(s)-(4-fluorophenyl)morpholine Tsoh

    16. 2-(r)-(1-(r)-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-3-(s)-(4-fluorophenyl)morpholine Tsoh

    17. 321125-96-6

    18. 4-methylbenzene-1-sulfonic Acid--(2r,3s)-2-{(1r)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}-3-(4-fluorophenyl)morpholine (1/1)

    2.3 Create Date
    2006-10-26
    3 Chemical and Physical Properties
    Molecular Weight 609.6 g/mol
    Molecular Formula C27H26F7NO5S
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count13
    Rotatable Bond Count5
    Exact Mass609.14199124 g/mol
    Monoisotopic Mass609.14199124 g/mol
    Topological Polar Surface Area93.2 Ų
    Heavy Atom Count41
    Formal Charge0
    Complexity733
    Isotope Atom Count0
    Defined Atom Stereocenter Count3
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2
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