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    Amiselimod

    DIGITAL CONTENT

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    2D Structure
    Also known as: 942399-20-4, Amiselimod [inn], Amiselimod free base, Amiselimod(mt-1303) free base, 942399-20-4 (free base), 358m5150ly
    Molecular Formula
    C19H30F3NO3
    Molecular Weight
    377.4  g/mol
    InChI Key
    JVCPIJKPAKAIIP-UHFFFAOYSA-N
    FDA UNII
    358M5150LY
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-amino-2-[2-[4-heptoxy-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol
    2.1.2 InChI
    InChI=1S/C19H30F3NO3/c1-2-3-4-5-6-11-26-17-8-7-15(12-16(17)19(20,21)22)9-10-18(23,13-24)14-25/h7-8,12,24-25H,2-6,9-11,13-14,23H2,1H3
    2.1.3 InChI Key
    JVCPIJKPAKAIIP-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CCCCCCCOC1=C(C=C(C=C1)CCC(CO)(CO)N)C(F)(F)F
    2.2 Other Identifiers
    2.2.1 UNII
    358M5150LY
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Mt-1303

    2.3.2 Depositor-Supplied Synonyms

    1. 942399-20-4

    2. Amiselimod [inn]

    3. Amiselimod Free Base

    4. Amiselimod(mt-1303) Free Base

    5. 942399-20-4 (free Base)

    6. 358m5150ly

    7. 2-amino-2-(4-(heptyloxy)-3-(trifluoromethyl)phenethyl)propane-1,3-diol

    8. 2-amino-2-(2-(4-heptyloxy-3-trifluoromethylphenyl)ethyl)propane-1,3-diol

    9. Amiselimod, Mt-1303

    10. 2-amino-2-[2-[4-heptoxy-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol

    11. 2-amino-2-{2-[4-(heptyloxy)-3-(trifluoromethyl)phenyl]ethyl}propane-1,3-diol

    12. Unii-358m5150ly

    13. Amiselimod,mt1303

    14. Amiselimod (usan/inn)

    15. Amiselimod [usan]

    16. Amiselimod [who-dd]

    17. Mt-1303 Free Base

    18. Gtpl9319

    19. Schembl2463680

    20. Chembl3707375

    21. Dtxsid301141402

    22. Bcp24738

    23. Ex-a1427

    24. Mt1303

    25. Zinc43170189

    26. Akos032971355

    27. Example 1 [us20090137530]

    28. D10905

    29. Mt-1303; Mt1303; Mt 1303

    30. Q27256444

    31. 1,3-propanediol, 2-amino-2-(2-(4-(heptyloxy)-3-(trifluoromethyl)phenyl)ethyl)-

    32. 2-amino-2-[2-[4-(heptyloxy)-3-(trifluoromethyl)phenyl]ethyl]-1,3-propanediol

    2.4 Create Date
    2007-07-02
    3 Chemical and Physical Properties
    Molecular Weight 377.4 g/mol
    Molecular Formula C19H30F3NO3
    XLogP33.8
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count7
    Rotatable Bond Count12
    Exact Mass377.21777831 g/mol
    Monoisotopic Mass377.21777831 g/mol
    Topological Polar Surface Area75.7 Ų
    Heavy Atom Count26
    Formal Charge0
    Complexity376
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1