1-(2-acetyl-2-azabicyclo[2.2.2]octane-6-carbonyl)-4-fluoro-N-[phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide

C31H38FN3O3 — CID 165138425

About 1-(2-acetyl-2-azabicyclo[2.2.2]octane-6-carbonyl)-4-fluoro-N-[phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide

1-(2-acetyl-2-azabicyclo[2.2.2]octane-6-carbonyl)-4-fluoro-N-[phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 165138425) has the molecular formula C31H38FN3O3 and a molecular weight of 519.66 g/mol. Its IUPAC name is 1-(2-acetyl-2-azabicyclo[2.2.2]octane-6-carbonyl)-4-fluoro-N-[phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-(2-acetyl-2-azabicyclo[2.2.2]octane-6-carbonyl)-4-fluoro-N-[phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
• PubChem CID: 165138425
• Molecular Formula: C31H38FN3O3
• Molecular Weight: 519.66 g/mol
• Exact Mass: 519.29
• IUPAC Name: 1-(2-acetyl-2-azabicyclo[2.2.2]octane-6-carbonyl)-4-fluoro-N-[phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
• SMILES: CC(=O)N1CC2CCC1C(C(=O)N1CC(F)CC1C(=O)NC(c1ccccc1)c1ccc(C(C)C)cc1)C2
• InChI: InChI=1S/C31H38FN3O3/c1-19(2)22-10-12-24(13-11-22)29(23-7-5-4-6-8-23)33-30(37)28-16-25(32)18-35(28)31(38)26-15-21-9-14-27(26)34(17-21)20(3)36/h4-8,10-13,19,21,25-29H,9,14-18H2,1-3H3,(H,33,37)
• InChIKey: NEWVHXFKCIWFJQ-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.66
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-(2-acetyl-2-azabicyclo[2.2.2]octane-6-carbonyl)-4-fluoro-N-[phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-(2-acetyl-2-azabicyclo[2.2.2]octane-6-carbonyl)-4-fluoro-N-[phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (CID 165138425) is 1-(2-acetyl-2-azabicyclo[2.2.2]octane-6-carbonyl)-4-fluoro-N-[phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-(2-acetyl-2-azabicyclo[2.2.2]octane-6-carbonyl)-4-fluoro-N-[phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-(2-acetyl-2-azabicyclo[2.2.2]octane-6-carbonyl)-4-fluoro-N-[phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide is CC(=O)N1CC2CCC1C(C(=O)N1CC(F)CC1C(=O)NC(c1ccccc1)c1ccc(C(C)C)cc1)C2.

What is the InChIKey of 1-(2-acetyl-2-azabicyclo[2.2.2]octane-6-carbonyl)-4-fluoro-N-[phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?

The InChIKey is NEWVHXFKCIWFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38FN3O3/c1-19(2)22-10-12-24(13-11-22)29(23-7-5-4-6-8-23)33-30(37)28-16-25(32)18-35(28)31(38)26-15-21-9-14-27(26)34(17-21)20(3)36/h4-8,10-13,19,21,25-29H,9,14-18H2,1-3H3,(H,33,37).

What are the key properties of 1-(2-acetyl-2-azabicyclo[2.2.2]octane-6-carbonyl)-4-fluoro-N-[phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?

1-(2-acetyl-2-azabicyclo[2.2.2]octane-6-carbonyl)-4-fluoro-N-[phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 519.66 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-(2-acetyl-2-azabicyclo[2.2.2]octane-6-carbonyl)-4-fluoro-N-[phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165138425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).