1-methyl-N-[(1S)-7-oxo-1-[5-(4-phenylphenyl)-1H-imidazol-2-yl]octyl]piperidine-4-carboxamide

C30H38N4O2 — CID 44589633

About 1-methyl-N-[(1S)-7-oxo-1-[5-(4-phenylphenyl)-1H-imidazol-2-yl]octyl]piperidine-4-carboxamide

1-methyl-N-[(1S)-7-oxo-1-[5-(4-phenylphenyl)-1H-imidazol-2-yl]octyl]piperidine-4-carboxamide (PubChem CID 44589633) has the molecular formula C30H38N4O2 and a molecular weight of 486.66 g/mol. Its IUPAC name is 1-methyl-N-[(1S)-7-oxo-1-[5-(4-phenylphenyl)-1H-imidazol-2-yl]octyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-methyl-N-[(1S)-7-oxo-1-[5-(4-phenylphenyl)-1H-imidazol-2-yl]octyl]piperidine-4-carboxamide
• PubChem CID: 44589633
• Molecular Formula: C30H38N4O2
• Molecular Weight: 486.66 g/mol
• Exact Mass: 486.30
• IUPAC Name: 1-methyl-N-[(1S)-7-oxo-1-[5-(4-phenylphenyl)-1H-imidazol-2-yl]octyl]piperidine-4-carboxamide
• SMILES: CC(=O)CCCCC[C@H](NC(=O)C1CCN(C)CC1)c1ncc(-c2ccc(-c3ccccc3)cc2)[nH]1
• InChI: InChI=1S/C30H38N4O2/c1-22(35)9-5-3-8-12-27(33-30(36)26-17-19-34(2)20-18-26)29-31-21-28(32-29)25-15-13-24(14-16-25)23-10-6-4-7-11-23/h4,6-7,10-11,13-16,21,26-27H,3,5,8-9,12,17-20H2,1-2H3,(H,31,32)(H,33,36)/t27-/m0/s1
• InChIKey: VFWKZLPTQCSNKW-MHZLTWQESA-N
• XLogP: 5.78
• TPSA: 78.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.66
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[(1S)-7-oxo-1-[5-(4-phenylphenyl)-1H-imidazol-2-yl]octyl]piperidine-4-carboxamide?

The IUPAC name of 1-methyl-N-[(1S)-7-oxo-1-[5-(4-phenylphenyl)-1H-imidazol-2-yl]octyl]piperidine-4-carboxamide (CID 44589633) is 1-methyl-N-[(1S)-7-oxo-1-[5-(4-phenylphenyl)-1H-imidazol-2-yl]octyl]piperidine-4-carboxamide.

What is the SMILES notation for 1-methyl-N-[(1S)-7-oxo-1-[5-(4-phenylphenyl)-1H-imidazol-2-yl]octyl]piperidine-4-carboxamide?

The canonical SMILES for 1-methyl-N-[(1S)-7-oxo-1-[5-(4-phenylphenyl)-1H-imidazol-2-yl]octyl]piperidine-4-carboxamide is CC(=O)CCCCC[C@H](NC(=O)C1CCN(C)CC1)c1ncc(-c2ccc(-c3ccccc3)cc2)[nH]1.

What is the InChIKey of 1-methyl-N-[(1S)-7-oxo-1-[5-(4-phenylphenyl)-1H-imidazol-2-yl]octyl]piperidine-4-carboxamide?

The InChIKey is VFWKZLPTQCSNKW-MHZLTWQESA-N. The full InChI is InChI=1S/C30H38N4O2/c1-22(35)9-5-3-8-12-27(33-30(36)26-17-19-34(2)20-18-26)29-31-21-28(32-29)25-15-13-24(14-16-25)23-10-6-4-7-11-23/h4,6-7,10-11,13-16,21,26-27H,3,5,8-9,12,17-20H2,1-2H3,(H,31,32)(H,33,36)/t27-/m0/s1.

What are the key properties of 1-methyl-N-[(1S)-7-oxo-1-[5-(4-phenylphenyl)-1H-imidazol-2-yl]octyl]piperidine-4-carboxamide?

1-methyl-N-[(1S)-7-oxo-1-[5-(4-phenylphenyl)-1H-imidazol-2-yl]octyl]piperidine-4-carboxamide has a molecular weight of 486.66 g/mol, XLogP of 5.78, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-N-[(1S)-7-oxo-1-[5-(4-phenylphenyl)-1H-imidazol-2-yl]octyl]piperidine-4-carboxamide is sourced from PubChem (CID 44589633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).