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Also known as: 860642-69-9, Vpd-737, Serlopitant [usan], Mk-0594, Chembl447955, 3-((3ar,4r,5s,7as)-5-((r)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-4-(4-fluorophenyl)hexahydro-1h-isoindol-2(3h)-yl)cyclopent-2-enone

Molecular Formula

C₂₉H₂₈F₇NO₂

Molecular Weight

555.5 g/mol

InChI Key

FLNYCRJBCNNHRH-OIYLJQICSA-N

FDA UNII

277V92K32B

Serlopitant has been investigated for the treatment of Prurigo Nodularis.

1 2D Structure

Serlopitant

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[(3aR,4R,5S,7aS)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]cyclopent-2-en-1-one

2.1.2 InChI

InChI=1S/C29H28F7NO2/c1-16(19-10-20(28(31,32)33)12-21(11-19)29(34,35)36)39-26-9-4-18-14-37(23-7-8-24(38)13-23)15-25(18)27(26)17-2-5-22(30)6-3-17/h2-3,5-6,10-13,16,18,25-27H,4,7-9,14-15H2,1H3/t16-,18-,25-,26+,27+/m1/s1

2.1.3 InChI Key

FLNYCRJBCNNHRH-OIYLJQICSA-N

2.1.4 Canonical SMILES

CC(C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)OC2CCC3CN(CC3C2C4=CC=C(C=C4)F)C5=CC(=O)CC5

2.1.5 Isomeric SMILES

C[C@H](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)O[C@H]2CC[C@@H]3CN(C[C@H]3[C@@H]2C4=CC=C(C=C4)F)C5=CC(=O)CC5

2.2 Other Identifiers

2.2.1 UNII

277V92K32B

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 860642-69-9

2. Vpd-737

3. Serlopitant [usan]

4. Mk-0594

5. Chembl447955

6. 3-((3ar,4r,5s,7as)-5-((r)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-4-(4-fluorophenyl)hexahydro-1h-isoindol-2(3h)-yl)cyclopent-2-enone

7. Serlopitant (usan)

8. 277v92k32b

9. 3-((3ar,4r,5s,7as)-5-((1r)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-4-(4 Fluorophenyl)octahydro-2h-isoindol-2-yl)cyclopent-2-en-1-one

10. 3-[(3ar,4r,5s,7as)-5-[(1r)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]cyclopent-2-en-1-one

11. Serlopitant [usan:inn]

12. Unii-277v92k32b

13. Vpd 737

14. Serlopitant [inn]

15. Serlopitant [who-dd]

16. Gtpl9280

17. Schembl3183159

18. C29h28f7no2

19. Dtxsid701006599

20. Bdbm50277511

21. Mfcd18782619

22. Compound 17 (jiang Et Al. 2009)

23. Db12973

24. Vpd-737; Mk-0594

25. Hy-12114

26. Cs-0003087

27. D09378

28. Q21098912

29. 2-cyclopenten-1-one, 3-((3ar,4r,5s,7as)-5-((1r)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-4-(4-fluorophenyl)octahydro-2h-isoindol-2-yl)-

30. 3-((3ar,4r,5s,7as)-5-((r)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-4-(4-fluorophenyl)octahydro-2h-isoindol-2-yl)cyclopent-2-en-1-one

31. 3-[(3ar,4r,5s,7as)-5-{(1r)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}-4-(4-fluorophenyl)-octahydro-2h-isoindol-2-yl]cyclopent-2-en-1-one

32. 3-[(3ar,4r,5s,7as)-5-{(1r)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}-4-(4-fluorophenyl)octahydro-1h-isoindol-2-yl]cyclopent-2-en-1-one

33. 3-[5-{1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}-4-(4-fluorophenyl)octahydro-2h-isoindol-2-yl]cyclopent-2-en-1-one

2.4 Create Date

2008-01-28

3 Chemical and Physical Properties

Molecular Formula	C₂₉H₂₈F₇NO₂
Molecular Weight	555.5 g/mol
XLogP3	6.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	5
Exact Mass	555.20082627 g/mol
Monoisotopic Mass	555.20082627 g/mol
Topological Polar Surface Area	29.5 Å²
Heavy Atom Count	39
Formal Charge	0
Complexity	888
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1