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

C26H31F2N3O5 — CID 70336634

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

N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-1-(2-hydroxyethyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 70336634) has the molecular formula C26H31F2N3O5 and a molecular weight of 503.55 g/mol. Its IUPAC name is N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-1-(2-hydroxyethyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-1-(2-hydroxyethyl)-5-oxopyrrolidine-3-carboxamide
• PubChem CID: 70336634
• Molecular Formula: C26H31F2N3O5
• Molecular Weight: 503.55 g/mol
• Exact Mass: 503.22
• IUPAC Name: N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-1-(2-hydroxyethyl)-5-oxopyrrolidine-3-carboxamide
• SMILES: O=C(N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1C[C@@H](Oc2ccccc2)CN1)C1CC(=O)N(CCO)C1
• InChI: InChI=1S/C26H31F2N3O5/c27-18-8-16(9-19(28)12-18)10-23(30-26(35)17-11-24(33)31(15-17)6-7-32)25(34)22-13-21(14-29-22)36-20-4-2-1-3-5-20/h1-5,8-9,12,17,21-23,25,29,32,34H,6-7,10-11,13-15H2,(H,30,35)/t17?,21-,22-,23+,25-/m1/s1
• InChIKey: ACCUYYNQAHGOIB-GZUNTPFDSA-N
• XLogP: 1.00
• TPSA: 111.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.55
LogP ≤ 5	1.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-1-(2-hydroxyethyl)-5-oxopyrrolidine-3-carboxamide (CID 70336634) is N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-1-(2-hydroxyethyl)-5-oxopyrrolidine-3-carboxamide.

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

The canonical SMILES for N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-1-(2-hydroxyethyl)-5-oxopyrrolidine-3-carboxamide is O=C(N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1C[C@@H](Oc2ccccc2)CN1)C1CC(=O)N(CCO)C1.

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

The InChIKey is ACCUYYNQAHGOIB-GZUNTPFDSA-N. The full InChI is InChI=1S/C26H31F2N3O5/c27-18-8-16(9-19(28)12-18)10-23(30-26(35)17-11-24(33)31(15-17)6-7-32)25(34)22-13-21(14-29-22)36-20-4-2-1-3-5-20/h1-5,8-9,12,17,21-23,25,29,32,34H,6-7,10-11,13-15H2,(H,30,35)/t17?,21-,22-,23+,25-/m1/s1.

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

N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-1-(2-hydroxyethyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 503.55 g/mol, XLogP of 1.00, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-1-(2-hydroxyethyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 70336634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).