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    Obicetrapib

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    2D Structure
    Also known as: Ta-8995, 866399-87-3, Obicetrapib (free base), Amg-899, Dez-001, Obicetrapib [inn]
    Molecular Formula
    C32H31F9N4O5
    Molecular Weight
    722.6  g/mol
    InChI Key
    NRWORBQAOQVYBJ-GJZUVCINSA-N
    FDA UNII
    8O74K609HN
    Obicetrapib is under investigation in clinical trial NCT02241772 (A Study on the Effects of TA-8995 on Lp(a) in Subjects With Elevated Lp(a)).
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]oxybutanoic acid
    2.1.2 InChI
    InChI=1S/C32H31F9N4O5/c1-3-22-14-26(24-13-19(30(33,34)35)7-8-25(24)45(22)29(48)49-4-2)44(28-42-15-23(16-43-28)50-9-5-6-27(46)47)17-18-10-20(31(36,37)38)12-21(11-18)32(39,40)41/h7-8,10-13,15-16,22,26H,3-6,9,14,17H2,1-2H3,(H,46,47)/t22-,26+/m1/s1
    2.1.3 InChI Key
    NRWORBQAOQVYBJ-GJZUVCINSA-N
    2.1.4 Canonical SMILES
    CCC1CC(C2=C(N1C(=O)OCC)C=CC(=C2)C(F)(F)F)N(CC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)C4=NC=C(C=N4)OCCCC(=O)O
    2.1.5 Isomeric SMILES
    CC[C@@H]1C[C@@H](C2=C(N1C(=O)OCC)C=CC(=C2)C(F)(F)F)N(CC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)C4=NC=C(C=N4)OCCCC(=O)O
    2.2 Other Identifiers
    2.2.1 UNII
    8O74K609HN
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Ta-8995

    2.3.2 Depositor-Supplied Synonyms

    1. Ta-8995

    2. 866399-87-3

    3. Obicetrapib (free Base)

    4. Amg-899

    5. Dez-001

    6. Obicetrapib [inn]

    7. 8o74k609hn

    8. 866399-87-3 (free Base)

    9. (2r,4s)-4-((3,5-bis(trifluoromethyl)benzyl)(5-(3-carboxypropoxy)pyrimidin-2-yl)amino)-2-ethyl-6-trifluoromethyl-3,4-dihydro-2h-quinoline-1-carboxylic Acid Ethyl Ester

    10. 1(2h)-quinolinecarboxylic Acid, 4-(((3,5-bis(trifluoromethyl)phenyl)methyl)(5-(3-carboxypropoxy)-2-pyrimidinyl)amino)-2-ethyl-3,4-dihydro-6-(trifluoromethyl)-, 1-ethyl Ester, (2r,4s)-

    11. 1-ethyl (2r,4s)-4-[[[3,5-bis(trifluoromethyl)phenyl]methyl][5-(3-carboxypropoxy)-2-pyrimidinyl]amino]-2-ethyl-3,4-dihydro-6-(trifluoromethyl)-1(2h)-quinolinecarboxylate

    12. 4-((2-(((3,5-bis(trifluoromethyl)phenyl)methyl)((2r,4s)-1- (ethoxycarbonyl)-2-ethyl-6-(trifluoromethyl)-1,2,3,4- Tetrahydroquinolin-4-yl)amino)pyrimidin-5-yl)oxy)butanoic Acid

    13. 4-((2-((3,5-bis(trifluoromethyl)benzyl)((2r,4s)-1-(ethoxycarbonyl)-2-ethyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-yl)amino)pyrimidin-5-yl)oxy)butanoic Acid

    14. 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2r,4s)-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2h-quinolin-4-yl]amino]pyrimidin-5-yl]oxybutanoic Acid

    15. Obicetrapib [who-dd]

    16. Unii-8o74k609hn

    17. Chembl3785197

    18. Schembl17002081

    19. Gtpl12205

    20. Ex-a6112

    21. Ta8995

    22. Obicetrapib (amg-899,ta-8995)

    23. Db14890

    24. Ac-35552

    25. Hy-18778

    26. Q27270811

    2.4 Create Date
    2006-10-26
    3 Chemical and Physical Properties
    Molecular Weight 722.6 g/mol
    Molecular Formula C32H31F9N4O5
    XLogP37.4
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count17
    Rotatable Bond Count12
    Exact Mass722.21507356 g/mol
    Monoisotopic Mass722.21507356 g/mol
    Topological Polar Surface Area105 Ų
    Heavy Atom Count50
    Formal Charge0
    Complexity1100
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1