4-cyclopropyl-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-5-oxo-1-pentylpyrrolidine-3-carboxamide

C32H41F2N3O4 — CID 163882140

About 4-cyclopropyl-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-5-oxo-1-pentylpyrrolidine-3-carboxamide

4-cyclopropyl-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-5-oxo-1-pentylpyrrolidine-3-carboxamide (PubChem CID 163882140) has the molecular formula C32H41F2N3O4 and a molecular weight of 569.69 g/mol. Its IUPAC name is 4-cyclopropyl-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-5-oxo-1-pentylpyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: 4-cyclopropyl-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-5-oxo-1-pentylpyrrolidine-3-carboxamide
• PubChem CID: 163882140
• Molecular Formula: C32H41F2N3O4
• Molecular Weight: 569.69 g/mol
• Exact Mass: 569.31
• IUPAC Name: 4-cyclopropyl-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-5-oxo-1-pentylpyrrolidine-3-carboxamide
• SMILES: CCCCCN1CC(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CC(Oc3ccccc3)CN2)C(C2CC2)C1=O
• InChI: InChI=1S/C32H41F2N3O4/c1-2-3-7-12-37-19-26(29(32(37)40)21-10-11-21)31(39)36-28(15-20-13-22(33)16-23(34)14-20)30(38)27-17-25(18-35-27)41-24-8-5-4-6-9-24/h4-6,8-9,13-14,16,21,25-30,35,38H,2-3,7,10-12,15,17-19H2,1H3,(H,36,39)/t25?,26?,27-,28+,29?,30-/m1/s1
• InChIKey: PUEFJRORNJWKSK-OWGLXDRPSA-N
• XLogP: 3.84
• TPSA: 90.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.69
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-5-oxo-1-pentylpyrrolidine-3-carboxamide?

The IUPAC name of 4-cyclopropyl-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-5-oxo-1-pentylpyrrolidine-3-carboxamide (CID 163882140) is 4-cyclopropyl-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-5-oxo-1-pentylpyrrolidine-3-carboxamide.

What is the SMILES notation for 4-cyclopropyl-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-5-oxo-1-pentylpyrrolidine-3-carboxamide?

The canonical SMILES for 4-cyclopropyl-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-5-oxo-1-pentylpyrrolidine-3-carboxamide is CCCCCN1CC(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CC(Oc3ccccc3)CN2)C(C2CC2)C1=O.

What is the InChIKey of 4-cyclopropyl-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-5-oxo-1-pentylpyrrolidine-3-carboxamide?

The InChIKey is PUEFJRORNJWKSK-OWGLXDRPSA-N. The full InChI is InChI=1S/C32H41F2N3O4/c1-2-3-7-12-37-19-26(29(32(37)40)21-10-11-21)31(39)36-28(15-20-13-22(33)16-23(34)14-20)30(38)27-17-25(18-35-27)41-24-8-5-4-6-9-24/h4-6,8-9,13-14,16,21,25-30,35,38H,2-3,7,10-12,15,17-19H2,1H3,(H,36,39)/t25?,26?,27-,28+,29?,30-/m1/s1.

What are the key properties of 4-cyclopropyl-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-5-oxo-1-pentylpyrrolidine-3-carboxamide?

4-cyclopropyl-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-5-oxo-1-pentylpyrrolidine-3-carboxamide has a molecular weight of 569.69 g/mol, XLogP of 3.84, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyclopropyl-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-5-oxo-1-pentylpyrrolidine-3-carboxamide is sourced from PubChem (CID 163882140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).