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

C26H29F5N2O2 — CID 70893446

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

(3R,5S)-3-amino-5-[(1R,2R,3S)-3-[(1R)-1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-3-methylpyrrolidin-2-one (PubChem CID 70893446) has the molecular formula C26H29F5N2O2 and a molecular weight of 496.52 g/mol. Its IUPAC name is (3R,5S)-3-amino-5-[(1R,2R,3S)-3-[(1R)-1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-3-methylpyrrolidin-2-one.

Molecular Properties

• Compound Name: (3R,5S)-3-amino-5-[(1R,2R,3S)-3-[(1R)-1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-3-methylpyrrolidin-2-one
• PubChem CID: 70893446
• Molecular Formula: C26H29F5N2O2
• Molecular Weight: 496.52 g/mol
• Exact Mass: 496.21
• IUPAC Name: (3R,5S)-3-amino-5-[(1R,2R,3S)-3-[(1R)-1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-3-methylpyrrolidin-2-one
• SMILES: C[C@@H](O[C@H]1CC[C@@H]([C@@H]2C[C@@](C)(N)C(=O)N2)[C@@H]1c1ccc(F)cc1)c1cc(CF)cc(C(F)(F)F)c1
• InChI: InChI=1S/C26H29F5N2O2/c1-14(17-9-15(13-27)10-18(11-17)26(29,30)31)35-22-8-7-20(21-12-25(2,32)24(34)33-21)23(22)16-3-5-19(28)6-4-16/h3-6,9-11,14,20-23H,7-8,12-13,32H2,1-2H3,(H,33,34)/t14-,20+,21+,22+,23+,25-/m1/s1
• InChIKey: YDNVFCPXBRSLFE-HBGCBIOUSA-N
• XLogP: 5.56
• TPSA: 64.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.52
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-3-amino-5-[(1R,2R,3S)-3-[(1R)-1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-3-methylpyrrolidin-2-one?

The IUPAC name of (3R,5S)-3-amino-5-[(1R,2R,3S)-3-[(1R)-1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-3-methylpyrrolidin-2-one (CID 70893446) is (3R,5S)-3-amino-5-[(1R,2R,3S)-3-[(1R)-1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-3-methylpyrrolidin-2-one.

What is the SMILES notation for (3R,5S)-3-amino-5-[(1R,2R,3S)-3-[(1R)-1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-3-methylpyrrolidin-2-one?

The canonical SMILES for (3R,5S)-3-amino-5-[(1R,2R,3S)-3-[(1R)-1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-3-methylpyrrolidin-2-one is C[C@@H](O[C@H]1CC[C@@H]([C@@H]2C[C@@](C)(N)C(=O)N2)[C@@H]1c1ccc(F)cc1)c1cc(CF)cc(C(F)(F)F)c1.

What is the InChIKey of (3R,5S)-3-amino-5-[(1R,2R,3S)-3-[(1R)-1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-3-methylpyrrolidin-2-one?

The InChIKey is YDNVFCPXBRSLFE-HBGCBIOUSA-N. The full InChI is InChI=1S/C26H29F5N2O2/c1-14(17-9-15(13-27)10-18(11-17)26(29,30)31)35-22-8-7-20(21-12-25(2,32)24(34)33-21)23(22)16-3-5-19(28)6-4-16/h3-6,9-11,14,20-23H,7-8,12-13,32H2,1-2H3,(H,33,34)/t14-,20+,21+,22+,23+,25-/m1/s1.

What are the key properties of (3R,5S)-3-amino-5-[(1R,2R,3S)-3-[(1R)-1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-3-methylpyrrolidin-2-one?

(3R,5S)-3-amino-5-[(1R,2R,3S)-3-[(1R)-1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-3-methylpyrrolidin-2-one has a molecular weight of 496.52 g/mol, XLogP of 5.56, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S)-3-amino-5-[(1R,2R,3S)-3-[(1R)-1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-3-methylpyrrolidin-2-one is sourced from PubChem (CID 70893446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).