N-(1-benzylimidazol-4-yl)-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide;1-benzyl-4-nitroimidazole

C33H33F2N7O4 — CID 158918922

About N-(1-benzylimidazol-4-yl)-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide;1-benzyl-4-nitroimidazole

N-(1-benzylimidazol-4-yl)-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide;1-benzyl-4-nitroimidazole (PubChem CID 158918922) has the molecular formula C33H33F2N7O4 and a molecular weight of 629.67 g/mol. Its IUPAC name is N-(1-benzylimidazol-4-yl)-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide;1-benzyl-4-nitroimidazole.

Molecular Properties

• Compound Name: N-(1-benzylimidazol-4-yl)-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide;1-benzyl-4-nitroimidazole
• PubChem CID: 158918922
• Molecular Formula: C33H33F2N7O4
• Molecular Weight: 629.67 g/mol
• Exact Mass: 629.26
• IUPAC Name: N-(1-benzylimidazol-4-yl)-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide;1-benzyl-4-nitroimidazole
• SMILES: CCCC(NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(Cc2ccccc2)cn1.O=[N+]([O-])c1cn(Cc2ccccc2)cn1
• InChI: InChI=1S/C23H24F2N4O2.C10H9N3O2/c1-2-6-20(27-22(30)11-17-9-18(24)12-19(25)10-17)23(31)28-21-14-29(15-26-21)13-16-7-4-3-5-8-16;14-13(15)10-7-12(8-11-10)6-9-4-2-1-3-5-9/h3-5,7-10,12,14-15,20H,2,6,11,13H2,1H3,(H,27,30)(H,28,31);1-5,7-8H,6H2
• InChIKey: JHOXLURPVXCLLG-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 136.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.67
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylimidazol-4-yl)-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide;1-benzyl-4-nitroimidazole?

The IUPAC name of N-(1-benzylimidazol-4-yl)-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide;1-benzyl-4-nitroimidazole (CID 158918922) is N-(1-benzylimidazol-4-yl)-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide;1-benzyl-4-nitroimidazole.

What is the SMILES notation for N-(1-benzylimidazol-4-yl)-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide;1-benzyl-4-nitroimidazole?

The canonical SMILES for N-(1-benzylimidazol-4-yl)-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide;1-benzyl-4-nitroimidazole is CCCC(NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(Cc2ccccc2)cn1.O=[N+]([O-])c1cn(Cc2ccccc2)cn1.

What is the InChIKey of N-(1-benzylimidazol-4-yl)-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide;1-benzyl-4-nitroimidazole?

The InChIKey is JHOXLURPVXCLLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N4O2.C10H9N3O2/c1-2-6-20(27-22(30)11-17-9-18(24)12-19(25)10-17)23(31)28-21-14-29(15-26-21)13-16-7-4-3-5-8-16;14-13(15)10-7-12(8-11-10)6-9-4-2-1-3-5-9/h3-5,7-10,12,14-15,20H,2,6,11,13H2,1H3,(H,27,30)(H,28,31);1-5,7-8H,6H2.

What are the key properties of N-(1-benzylimidazol-4-yl)-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide;1-benzyl-4-nitroimidazole?

N-(1-benzylimidazol-4-yl)-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide;1-benzyl-4-nitroimidazole has a molecular weight of 629.67 g/mol, XLogP of 5.52, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-benzylimidazol-4-yl)-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide;1-benzyl-4-nitroimidazole is sourced from PubChem (CID 158918922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).