1-(1-acetylpiperidine-3-carbonyl)-4-fluoro-N-[phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide

C29H36FN3O3 — CID 165139225

About 1-(1-acetylpiperidine-3-carbonyl)-4-fluoro-N-[phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide

1-(1-acetylpiperidine-3-carbonyl)-4-fluoro-N-[phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 165139225) has the molecular formula C29H36FN3O3 and a molecular weight of 493.62 g/mol. Its IUPAC name is 1-(1-acetylpiperidine-3-carbonyl)-4-fluoro-N-[phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-(1-acetylpiperidine-3-carbonyl)-4-fluoro-N-[phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
• PubChem CID: 165139225
• Molecular Formula: C29H36FN3O3
• Molecular Weight: 493.62 g/mol
• Exact Mass: 493.27
• IUPAC Name: 1-(1-acetylpiperidine-3-carbonyl)-4-fluoro-N-[phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
• SMILES: CC(=O)N1CCCC(C(=O)N2CC(F)CC2C(=O)NC(c2ccccc2)c2ccc(C(C)C)cc2)C1
• InChI: InChI=1S/C29H36FN3O3/c1-19(2)21-11-13-23(14-12-21)27(22-8-5-4-6-9-22)31-28(35)26-16-25(30)18-33(26)29(36)24-10-7-15-32(17-24)20(3)34/h4-6,8-9,11-14,19,24-27H,7,10,15-18H2,1-3H3,(H,31,35)
• InChIKey: BVYLJKUSMUITHD-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.62
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-(1-acetylpiperidine-3-carbonyl)-4-fluoro-N-[phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-(1-acetylpiperidine-3-carbonyl)-4-fluoro-N-[phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (CID 165139225) is 1-(1-acetylpiperidine-3-carbonyl)-4-fluoro-N-[phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-(1-acetylpiperidine-3-carbonyl)-4-fluoro-N-[phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-(1-acetylpiperidine-3-carbonyl)-4-fluoro-N-[phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide is CC(=O)N1CCCC(C(=O)N2CC(F)CC2C(=O)NC(c2ccccc2)c2ccc(C(C)C)cc2)C1.

What is the InChIKey of 1-(1-acetylpiperidine-3-carbonyl)-4-fluoro-N-[phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?

The InChIKey is BVYLJKUSMUITHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36FN3O3/c1-19(2)21-11-13-23(14-12-21)27(22-8-5-4-6-9-22)31-28(35)26-16-25(30)18-33(26)29(36)24-10-7-15-32(17-24)20(3)34/h4-6,8-9,11-14,19,24-27H,7,10,15-18H2,1-3H3,(H,31,35).

What are the key properties of 1-(1-acetylpiperidine-3-carbonyl)-4-fluoro-N-[phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?

1-(1-acetylpiperidine-3-carbonyl)-4-fluoro-N-[phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 493.62 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-acetylpiperidine-3-carbonyl)-4-fluoro-N-[phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165139225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).