3-acetyl-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-5-methylbenzamide

C29H30F2N2O4 — CID 71173883

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

3-acetyl-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-5-methylbenzamide (PubChem CID 71173883) has the molecular formula C29H30F2N2O4 and a molecular weight of 508.57 g/mol. Its IUPAC name is 3-acetyl-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-5-methylbenzamide.

Molecular Properties

• Compound Name: 3-acetyl-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-5-methylbenzamide
• PubChem CID: 71173883
• Molecular Formula: C29H30F2N2O4
• Molecular Weight: 508.57 g/mol
• Exact Mass: 508.22
• IUPAC Name: 3-acetyl-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-5-methylbenzamide
• SMILES: CC(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](Oc3ccccc3)CN2)c1
• InChI: InChI=1S/C29H30F2N2O4/c1-17-8-20(18(2)34)13-21(9-17)29(36)33-27(12-19-10-22(30)14-23(31)11-19)28(35)26-15-25(16-32-26)37-24-6-4-3-5-7-24/h3-11,13-14,25-28,32,35H,12,15-16H2,1-2H3,(H,33,36)/t25-,26-,27+,28-/m1/s1
• InChIKey: ZPVIWWXSXNTJBB-ZZXHUEHTSA-N
• XLogP: 3.99
• TPSA: 87.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.57
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-acetyl-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-5-methylbenzamide (CID 71173883) is 3-acetyl-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-5-methylbenzamide.

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

The canonical SMILES for 3-acetyl-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-5-methylbenzamide is CC(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](Oc3ccccc3)CN2)c1.

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

The InChIKey is ZPVIWWXSXNTJBB-ZZXHUEHTSA-N. The full InChI is InChI=1S/C29H30F2N2O4/c1-17-8-20(18(2)34)13-21(9-17)29(36)33-27(12-19-10-22(30)14-23(31)11-19)28(35)26-15-25(16-32-26)37-24-6-4-3-5-7-24/h3-11,13-14,25-28,32,35H,12,15-16H2,1-2H3,(H,33,36)/t25-,26-,27+,28-/m1/s1.

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

3-acetyl-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-5-methylbenzamide has a molecular weight of 508.57 g/mol, XLogP of 3.99, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-acetyl-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-5-methylbenzamide is sourced from PubChem (CID 71173883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).