(5S)-5-[[[(1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-methylamino]methyl]-1-methylpyrrolidin-2-one

C28H31F7N2O2 — CID 22885694

IUPAC(5S)-5-[[[(1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-methylamino]methyl]-1-methylpyrrolidin-2-one
SMILESC[C@@H](O[C@H]1CC[C@@H](N(C)C[C@@H]2CCC(=O)N2C)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C28H31F7N2O2/c1-16(18-12-19(27(30,31)32)14-20(13-18)28(33,34)35)39-24-10-9-23(26(24)17-4-6-21(29)7-5-17)36(2)15-22-8-11-25(38)37(22)3/h4-7,12-14,16,22-24,26H,8-11,15H2,1-3H3/t16-,22+,23-,24+,26+/m1/s1
InChIKeyUOBQZHSGRBSFHI-NFXZAXJRSA-N
MW560.55 g/mol
LogP6.81
Rot. Bonds7

About (5S)-5-[[[(1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-methylamino]methyl]-1-methylpyrrolidin-2-one

(5S)-5-[[[(1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-methylamino]methyl]-1-methylpyrrolidin-2-one (PubChem CID 22885694) has the molecular formula C28H31F7N2O2 and a molecular weight of 560.55 g/mol. Its IUPAC name is (5S)-5-[[[(1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-methylamino]methyl]-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[[[(1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-methylamino]methyl]-1-methylpyrrolidin-2-one
PubChem CID22885694
Molecular FormulaC28H31F7N2O2
Molecular Weight560.55 g/mol
Exact Mass560.23
IUPAC Name(5S)-5-[[[(1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-methylamino]methyl]-1-methylpyrrolidin-2-one
SMILESC[C@@H](O[C@H]1CC[C@@H](N(C)C[C@@H]2CCC(=O)N2C)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C28H31F7N2O2/c1-16(18-12-19(27(30,31)32)14-20(13-18)28(33,34)35)39-24-10-9-23(26(24)17-4-6-21(29)7-5-17)36(2)15-22-8-11-25(38)37(22)3/h4-7,12-14,16,22-24,26H,8-11,15H2,1-3H3/t16-,22+,23-,24+,26+/m1/s1
InChIKeyUOBQZHSGRBSFHI-NFXZAXJRSA-N
XLogP6.81
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.55
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (5S)-5-[[[(1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-methylamino]methyl]-1-methylpyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[[(1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-methylamino]methyl]-1-methylpyrrolidin-2-one?
The IUPAC name of (5S)-5-[[[(1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-methylamino]methyl]-1-methylpyrrolidin-2-one (CID 22885694) is (5S)-5-[[[(1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-methylamino]methyl]-1-methylpyrrolidin-2-one.
What is the SMILES notation for (5S)-5-[[[(1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-methylamino]methyl]-1-methylpyrrolidin-2-one?
The canonical SMILES for (5S)-5-[[[(1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-methylamino]methyl]-1-methylpyrrolidin-2-one is C[C@@H](O[C@H]1CC[C@@H](N(C)C[C@@H]2CCC(=O)N2C)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (5S)-5-[[[(1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-methylamino]methyl]-1-methylpyrrolidin-2-one?
The InChIKey is UOBQZHSGRBSFHI-NFXZAXJRSA-N. The full InChI is InChI=1S/C28H31F7N2O2/c1-16(18-12-19(27(30,31)32)14-20(13-18)28(33,34)35)39-24-10-9-23(26(24)17-4-6-21(29)7-5-17)36(2)15-22-8-11-25(38)37(22)3/h4-7,12-14,16,22-24,26H,8-11,15H2,1-3H3/t16-,22+,23-,24+,26+/m1/s1.
What are the key properties of (5S)-5-[[[(1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-methylamino]methyl]-1-methylpyrrolidin-2-one?
(5S)-5-[[[(1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-methylamino]methyl]-1-methylpyrrolidin-2-one has a molecular weight of 560.55 g/mol, XLogP of 6.81, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[[[(1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-methylamino]methyl]-1-methylpyrrolidin-2-one is sourced from PubChem (CID 22885694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).