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

C30H38FN3O3 — CID 165139383

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

1-(1-acetyl-3-methylpiperidine-3-carbonyl)-4-fluoro-N-[phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 165139383) has the molecular formula C30H38FN3O3 and a molecular weight of 507.65 g/mol. Its IUPAC name is 1-(1-acetyl-3-methylpiperidine-3-carbonyl)-4-fluoro-N-[phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-(1-acetyl-3-methylpiperidine-3-carbonyl)-4-fluoro-N-[phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
• PubChem CID: 165139383
• Molecular Formula: C30H38FN3O3
• Molecular Weight: 507.65 g/mol
• Exact Mass: 507.29
• IUPAC Name: 1-(1-acetyl-3-methylpiperidine-3-carbonyl)-4-fluoro-N-[phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
• SMILES: CC(=O)N1CCCC(C)(C(=O)N2CC(F)CC2C(=O)NC(c2ccccc2)c2ccc(C(C)C)cc2)C1
• InChI: InChI=1S/C30H38FN3O3/c1-20(2)22-11-13-24(14-12-22)27(23-9-6-5-7-10-23)32-28(36)26-17-25(31)18-34(26)29(37)30(4)15-8-16-33(19-30)21(3)35/h5-7,9-14,20,25-27H,8,15-19H2,1-4H3,(H,32,36)
• InChIKey: BFZDJOFPKFDTHT-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.65
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 1-(1-acetyl-3-methylpiperidine-3-carbonyl)-4-fluoro-N-[phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (CID 165139383) is 1-(1-acetyl-3-methylpiperidine-3-carbonyl)-4-fluoro-N-[phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide.

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

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

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

The InChIKey is BFZDJOFPKFDTHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38FN3O3/c1-20(2)22-11-13-24(14-12-22)27(23-9-6-5-7-10-23)32-28(36)26-17-25(31)18-34(26)29(37)30(4)15-8-16-33(19-30)21(3)35/h5-7,9-14,20,25-27H,8,15-19H2,1-4H3,(H,32,36).

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

1-(1-acetyl-3-methylpiperidine-3-carbonyl)-4-fluoro-N-[phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 507.65 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-acetyl-3-methylpiperidine-3-carbonyl)-4-fluoro-N-[phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165139383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).