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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