N-[[(3S,4S)-4-(4-fluorophenyl)-1-[(1-methylpyrrol-2-yl)methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide

C28H34FN3O — CID 92992548

About N-[[(3S,4S)-4-(4-fluorophenyl)-1-[(1-methylpyrrol-2-yl)methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide

N-[[(3S,4S)-4-(4-fluorophenyl)-1-[(1-methylpyrrol-2-yl)methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide (PubChem CID 92992548) has the molecular formula C28H34FN3O and a molecular weight of 447.60 g/mol. Its IUPAC name is N-[[(3S,4S)-4-(4-fluorophenyl)-1-[(1-methylpyrrol-2-yl)methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide.

Molecular Properties

• Compound Name: N-[[(3S,4S)-4-(4-fluorophenyl)-1-[(1-methylpyrrol-2-yl)methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide
• PubChem CID: 92992548
• Molecular Formula: C28H34FN3O
• Molecular Weight: 447.60 g/mol
• Exact Mass: 447.27
• IUPAC Name: N-[[(3S,4S)-4-(4-fluorophenyl)-1-[(1-methylpyrrol-2-yl)methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide
• SMILES: CC(C)CN(C[C@@H]1CN(Cc2cccn2C)C[C@@H]1c1ccc(F)cc1)C(=O)c1ccccc1
• InChI: InChI=1S/C28H34FN3O/c1-21(2)16-32(28(33)23-8-5-4-6-9-23)18-24-17-31(19-26-10-7-15-30(26)3)20-27(24)22-11-13-25(29)14-12-22/h4-15,21,24,27H,16-20H2,1-3H3/t24-,27+/m0/s1
• InChIKey: IKQVHZNUXVEFTF-RPLLCQBOSA-N
• XLogP: 5.18
• TPSA: 28.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.60
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[[(3S,4S)-4-(4-fluorophenyl)-1-[(1-methylpyrrol-2-yl)methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide?

The IUPAC name of N-[[(3S,4S)-4-(4-fluorophenyl)-1-[(1-methylpyrrol-2-yl)methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide (CID 92992548) is N-[[(3S,4S)-4-(4-fluorophenyl)-1-[(1-methylpyrrol-2-yl)methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide.

What is the SMILES notation for N-[[(3S,4S)-4-(4-fluorophenyl)-1-[(1-methylpyrrol-2-yl)methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide?

The canonical SMILES for N-[[(3S,4S)-4-(4-fluorophenyl)-1-[(1-methylpyrrol-2-yl)methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide is CC(C)CN(C[C@@H]1CN(Cc2cccn2C)C[C@@H]1c1ccc(F)cc1)C(=O)c1ccccc1.

What is the InChIKey of N-[[(3S,4S)-4-(4-fluorophenyl)-1-[(1-methylpyrrol-2-yl)methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide?

The InChIKey is IKQVHZNUXVEFTF-RPLLCQBOSA-N. The full InChI is InChI=1S/C28H34FN3O/c1-21(2)16-32(28(33)23-8-5-4-6-9-23)18-24-17-31(19-26-10-7-15-30(26)3)20-27(24)22-11-13-25(29)14-12-22/h4-15,21,24,27H,16-20H2,1-3H3/t24-,27+/m0/s1.

What are the key properties of N-[[(3S,4S)-4-(4-fluorophenyl)-1-[(1-methylpyrrol-2-yl)methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide?

N-[[(3S,4S)-4-(4-fluorophenyl)-1-[(1-methylpyrrol-2-yl)methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide has a molecular weight of 447.60 g/mol, XLogP of 5.18, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3S,4S)-4-(4-fluorophenyl)-1-[(1-methylpyrrol-2-yl)methyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 92992548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).