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    Vilanterol Trifenatate

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    2D Structure
    Also known as: 503070-58-4, Vilanterol trifenate, Vilanterol (trifenatate), Gw642444m, Unii-40aho2c6dg, Chebi:75040
    Molecular Formula
    C44H49Cl2NO7
    Molecular Weight
    774.8  g/mol
    InChI Key
    KLOLZALDXGTNQE-JIDHJSLPSA-N
    FDA UNII
    40AHO2C6DG
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-[(1R)-2-[6-[2-[(2,6-dichlorophenyl)methoxy]ethoxy]hexylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol;2,2,2-triphenylacetic acid
    2.1.2 InChI
    InChI=1S/C24H33Cl2NO5.C20H16O2/c25-21-6-5-7-22(26)20(21)17-32-13-12-31-11-4-2-1-3-10-27-15-24(30)18-8-9-23(29)19(14-18)16-28;21-19(22)20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h5-9,14,24,27-30H,1-4,10-13,15-17H2;1-15H,(H,21,22)/t24-;/m0./s1
    2.1.3 InChI Key
    KLOLZALDXGTNQE-JIDHJSLPSA-N
    2.1.4 Canonical SMILES
    C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)C(=O)O.C1=CC(=C(C(=C1)Cl)COCCOCCCCCCNCC(C2=CC(=C(C=C2)O)CO)O)Cl
    2.1.5 Isomeric SMILES
    C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)C(=O)O.C1=CC(=C(C(=C1)Cl)COCCOCCCCCCNC[C@@H](C2=CC(=C(C=C2)O)CO)O)Cl
    2.2 Other Identifiers
    2.2.1 UNII
    40AHO2C6DG
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 503070-58-4

    2. Vilanterol Trifenate

    3. Vilanterol (trifenatate)

    4. Gw642444m

    5. Unii-40aho2c6dg

    6. Chebi:75040

    7. Gw 642444m

    8. Gw-642444m

    9. Vilanterol (as Trifenatate)

    10. 40aho2c6dg

    11. Vilanterol Trifenatate [usan]

    12. 4-[(1r)-2-[6-[2-[(2,6-dichlorophenyl)methoxy]ethoxy]hexylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol;2,2,2-triphenylacetic Acid

    13. Benzeneacetic Acid, Alpha,alpha-diphenyl-, Compd. With (alpha1r)-alpha1-[[[6-[2-[(2,6-dichlorophenyl)methoxy]ethoxy]hexyl]amino]methyl]-4-hydroxy-1,3-benzenedimethanol (1

    14. Triphenylacetic Acid-4-((1r)-2-((6-(2-((2,6-dichlorobenzyl)oxy)ethoxy)hexyl)amino)-1-hydroxyethyl)-2-(hydroxymethyl)phenol (1:1)

    15. Vilanterol Triphenylacetate

    16. Gw642444 (trifenatate)

    17. Schembl164639

    18. Chembl1084172

    19. Dtxsid80659232

    20. Hms3885o21

    21. Vilanterol Trifenatate [mi]

    22. Amy30059

    23. Bcp18862

    24. Ex-a4159

    25. Vilanterol Trifenatate (jan/usan)

    26. Vilanterol Trifenatate [jan]

    27. Hy-14300a

    28. S3727

    29. Ccg-270458

    30. Cs-1679

    31. Vilanterol Trifenatate [who-dd]

    32. Vilanterol Trifenatate [orange Book]

    33. D09697

    34. F11535

    35. A899729

    36. Breo Ellipta Component Vilanterol Trifenatate

    37. Anoro Ellipta Component Vilanterol Trifenatate

    38. Q27145087

    39. Trelegy Ellipta Component Vilanterol Trifenatate

    40. Vilanterol Trifenatate Component Anoro Ellipta

    41. Gw 642444x;gw-642444x;gw642444x

    42. Vilanterol Trifenatate Component Of Breo Ellipta

    43. Vilanterol Trifenatate Component Of Trelegy Ellipta

    44. 4-((1r)-2-((6-(2-((2,6-dichlorophenyl)methoxy)ethoxy)hexyl)amino)-1-hydroxyethyl)-2-(hydroxymethyl)phenol Triphenylacetate

    45. 4-[(1r)-2-[6-[2-[(2,6-dichlorophenyl)methoxy]ethoxy]hexylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol,2,2,2-triphenylacetic Acid

    46. 4-{(1r)-2-[(6-{2-[(2,6-dichlorobenzyl)oxy]ethoxy}hexyl)amino]-1-hydroxyethyl}-2-(hydroxymethyl)phenol Triphenylacetate

    47. 6-{2-[(2,6-dichlorobenzyl)oxy]ethoxy}-n-{(2r)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl}hexan-1-aminium Triphenylacetate

    48. Benzeneacetic Acid, Alpha,alpha-diphenyl-, Compd. With (alpha1r)-alpha1-(((6-(2-((2,6-dichlorophenyl)methoxy)ethoxy)hexyl)amino)methyl)-4-hydroxy-1,3-benzenedimethanol (1:1)

    49. Triphenylacetic Acid--4-{(1r)-2-[(6-{2-[(2,6-dichlorophenyl)methoxy]ethoxy}hexyl)amino]-1-hydroxyethyl}-2-(hydroxymethyl)phenol (1/1)

    50. Triphenylacetic Acid-4-((1r)-2-((6-(2-(2,6-dicholorobenzyl)oxy)ethoxy)hexyl)amino)-1-hydroxyethyl)-2-(hydroxymethyl)phenol (1:1)

    2.4 Create Date
    2009-12-15
    3 Chemical and Physical Properties
    Molecular Weight 774.8 g/mol
    Molecular Formula C44H49Cl2NO7
    Hydrogen Bond Donor Count5
    Hydrogen Bond Acceptor Count8
    Rotatable Bond Count20
    Exact Mass773.2886083 g/mol
    Monoisotopic Mass773.2886083 g/mol
    Topological Polar Surface Area129 Ų
    Heavy Atom Count54
    Formal Charge0
    Complexity778
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2