(3S)-5-[(1R,2R,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)cyclopentyl]-3-(methylaminomethyl)pyrrolidin-2-one

C26H27F7N2O2 — CID 162553818

About (3S)-5-[(1R,2R,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)cyclopentyl]-3-(methylaminomethyl)pyrrolidin-2-one

(3S)-5-[(1R,2R,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)cyclopentyl]-3-(methylaminomethyl)pyrrolidin-2-one (PubChem CID 162553818) has the molecular formula C26H27F7N2O2 and a molecular weight of 532.50 g/mol. Its IUPAC name is (3S)-5-[(1R,2R,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)cyclopentyl]-3-(methylaminomethyl)pyrrolidin-2-one.

Molecular Properties

• Compound Name: (3S)-5-[(1R,2R,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)cyclopentyl]-3-(methylaminomethyl)pyrrolidin-2-one
• PubChem CID: 162553818
• Molecular Formula: C26H27F7N2O2
• Molecular Weight: 532.50 g/mol
• Exact Mass: 532.20
• IUPAC Name: (3S)-5-[(1R,2R,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)cyclopentyl]-3-(methylaminomethyl)pyrrolidin-2-one
• SMILES: CNC[C@@H]1CC([C@@H]2CC[C@H](OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H]2c2ccc(F)cc2)NC1=O
• InChI: InChI=1S/C26H27F7N2O2/c1-34-12-16-10-21(35-24(16)36)20-6-7-22(23(20)15-2-4-19(27)5-3-15)37-13-14-8-17(25(28,29)30)11-18(9-14)26(31,32)33/h2-5,8-9,11,16,20-23,34H,6-7,10,12-13H2,1H3,(H,35,36)/t16-,20-,21?,22-,23-/m0/s1
• InChIKey: XBBGCBBQRHEBDW-VBLVZDDLSA-N
• XLogP: 5.67
• TPSA: 50.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.50
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (3S)-5-[(1R,2R,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)cyclopentyl]-3-(methylaminomethyl)pyrrolidin-2-one?

The IUPAC name of (3S)-5-[(1R,2R,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)cyclopentyl]-3-(methylaminomethyl)pyrrolidin-2-one (CID 162553818) is (3S)-5-[(1R,2R,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)cyclopentyl]-3-(methylaminomethyl)pyrrolidin-2-one.

What is the SMILES notation for (3S)-5-[(1R,2R,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)cyclopentyl]-3-(methylaminomethyl)pyrrolidin-2-one?

The canonical SMILES for (3S)-5-[(1R,2R,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)cyclopentyl]-3-(methylaminomethyl)pyrrolidin-2-one is CNC[C@@H]1CC([C@@H]2CC[C@H](OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H]2c2ccc(F)cc2)NC1=O.

What is the InChIKey of (3S)-5-[(1R,2R,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)cyclopentyl]-3-(methylaminomethyl)pyrrolidin-2-one?

The InChIKey is XBBGCBBQRHEBDW-VBLVZDDLSA-N. The full InChI is InChI=1S/C26H27F7N2O2/c1-34-12-16-10-21(35-24(16)36)20-6-7-22(23(20)15-2-4-19(27)5-3-15)37-13-14-8-17(25(28,29)30)11-18(9-14)26(31,32)33/h2-5,8-9,11,16,20-23,34H,6-7,10,12-13H2,1H3,(H,35,36)/t16-,20-,21?,22-,23-/m0/s1.

What are the key properties of (3S)-5-[(1R,2R,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)cyclopentyl]-3-(methylaminomethyl)pyrrolidin-2-one?

(3S)-5-[(1R,2R,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)cyclopentyl]-3-(methylaminomethyl)pyrrolidin-2-one has a molecular weight of 532.50 g/mol, XLogP of 5.67, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-5-[(1R,2R,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)cyclopentyl]-3-(methylaminomethyl)pyrrolidin-2-one is sourced from PubChem (CID 162553818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).