benzyl (2R)-2-[(1R,2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-5-oxopyrrolidine-1-carboxylate

C33H30F7NO4 — CID 18445931

About benzyl (2R)-2-[(1R,2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-5-oxopyrrolidine-1-carboxylate

benzyl (2R)-2-[(1R,2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-5-oxopyrrolidine-1-carboxylate (PubChem CID 18445931) has the molecular formula C33H30F7NO4 and a molecular weight of 637.59 g/mol. Its IUPAC name is benzyl (2R)-2-[(1R,2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-5-oxopyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl (2R)-2-[(1R,2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-5-oxopyrrolidine-1-carboxylate
• PubChem CID: 18445931
• Molecular Formula: C33H30F7NO4
• Molecular Weight: 637.59 g/mol
• Exact Mass: 637.21
• IUPAC Name: benzyl (2R)-2-[(1R,2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-5-oxopyrrolidine-1-carboxylate
• SMILES: C[C@@H](O[C@H]1CC[C@@H]([C@H]2CCC(=O)N2C(=O)OCc2ccccc2)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C33H30F7NO4/c1-19(22-15-23(32(35,36)37)17-24(16-22)33(38,39)40)45-28-13-11-26(30(28)21-7-9-25(34)10-8-21)27-12-14-29(42)41(27)31(43)44-18-20-5-3-2-4-6-20/h2-10,15-17,19,26-28,30H,11-14,18H2,1H3/t19-,26+,27-,28+,30+/m1/s1
• InChIKey: XFHBKPCARHJWFP-MEUYHONQSA-N
• XLogP: 8.83
• TPSA: 55.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.59
LogP ≤ 5	8.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-[(1R,2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-5-oxopyrrolidine-1-carboxylate?

The IUPAC name of benzyl (2R)-2-[(1R,2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-5-oxopyrrolidine-1-carboxylate (CID 18445931) is benzyl (2R)-2-[(1R,2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-5-oxopyrrolidine-1-carboxylate.

What is the SMILES notation for benzyl (2R)-2-[(1R,2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-5-oxopyrrolidine-1-carboxylate?

The canonical SMILES for benzyl (2R)-2-[(1R,2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-5-oxopyrrolidine-1-carboxylate is C[C@@H](O[C@H]1CC[C@@H]([C@H]2CCC(=O)N2C(=O)OCc2ccccc2)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of benzyl (2R)-2-[(1R,2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-5-oxopyrrolidine-1-carboxylate?

The InChIKey is XFHBKPCARHJWFP-MEUYHONQSA-N. The full InChI is InChI=1S/C33H30F7NO4/c1-19(22-15-23(32(35,36)37)17-24(16-22)33(38,39)40)45-28-13-11-26(30(28)21-7-9-25(34)10-8-21)27-12-14-29(42)41(27)31(43)44-18-20-5-3-2-4-6-20/h2-10,15-17,19,26-28,30H,11-14,18H2,1H3/t19-,26+,27-,28+,30+/m1/s1.

What are the key properties of benzyl (2R)-2-[(1R,2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-5-oxopyrrolidine-1-carboxylate?

benzyl (2R)-2-[(1R,2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-5-oxopyrrolidine-1-carboxylate has a molecular weight of 637.59 g/mol, XLogP of 8.83, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2R)-2-[(1R,2R,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-5-oxopyrrolidine-1-carboxylate is sourced from PubChem (CID 18445931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).