N-[2-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-methylbenzimidazol-5-yl]-3-nitrobenzamide

C27H27FN6O3 — CID 4895850

About N-[2-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-methylbenzimidazol-5-yl]-3-nitrobenzamide

N-[2-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-methylbenzimidazol-5-yl]-3-nitrobenzamide (PubChem CID 4895850) has the molecular formula C27H27FN6O3 and a molecular weight of 502.55 g/mol. Its IUPAC name is N-[2-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-methylbenzimidazol-5-yl]-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-[2-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-methylbenzimidazol-5-yl]-3-nitrobenzamide
• PubChem CID: 4895850
• Molecular Formula: C27H27FN6O3
• Molecular Weight: 502.55 g/mol
• Exact Mass: 502.21
• IUPAC Name: N-[2-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-methylbenzimidazol-5-yl]-3-nitrobenzamide
• SMILES: Cn1c(CCN2CCN(c3ccc(F)cc3)CC2)nc2cc(NC(=O)c3cccc([N+](=O)[O-])c3)ccc21
• InChI: InChI=1S/C27H27FN6O3/c1-31-25-10-7-21(29-27(35)19-3-2-4-23(17-19)34(36)37)18-24(25)30-26(31)11-12-32-13-15-33(16-14-32)22-8-5-20(28)6-9-22/h2-10,17-18H,11-16H2,1H3,(H,29,35)
• InChIKey: DVLHOTZZKYVEHR-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 96.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.55
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[2-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-methylbenzimidazol-5-yl]-3-nitrobenzamide?

The IUPAC name of N-[2-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-methylbenzimidazol-5-yl]-3-nitrobenzamide (CID 4895850) is N-[2-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-methylbenzimidazol-5-yl]-3-nitrobenzamide.

What is the SMILES notation for N-[2-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-methylbenzimidazol-5-yl]-3-nitrobenzamide?

The canonical SMILES for N-[2-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-methylbenzimidazol-5-yl]-3-nitrobenzamide is Cn1c(CCN2CCN(c3ccc(F)cc3)CC2)nc2cc(NC(=O)c3cccc([N+](=O)[O-])c3)ccc21.

What is the InChIKey of N-[2-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-methylbenzimidazol-5-yl]-3-nitrobenzamide?

The InChIKey is DVLHOTZZKYVEHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN6O3/c1-31-25-10-7-21(29-27(35)19-3-2-4-23(17-19)34(36)37)18-24(25)30-26(31)11-12-32-13-15-33(16-14-32)22-8-5-20(28)6-9-22/h2-10,17-18H,11-16H2,1H3,(H,29,35).

What are the key properties of N-[2-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-methylbenzimidazol-5-yl]-3-nitrobenzamide?

N-[2-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-methylbenzimidazol-5-yl]-3-nitrobenzamide has a molecular weight of 502.55 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-methylbenzimidazol-5-yl]-3-nitrobenzamide is sourced from PubChem (CID 4895850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).