4-(1H-benzo[f]benzimidazol-2-yl)-N-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-3-fluorobenzamide

C32H31ClFN5O2 — CID 21100781

About 4-(1H-benzo[f]benzimidazol-2-yl)-N-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-3-fluorobenzamide

4-(1H-benzo[f]benzimidazol-2-yl)-N-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-3-fluorobenzamide (PubChem CID 21100781) has the molecular formula C32H31ClFN5O2 and a molecular weight of 572.08 g/mol. Its IUPAC name is 4-(1H-benzo[f]benzimidazol-2-yl)-N-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-3-fluorobenzamide.

Molecular Properties

• Compound Name: 4-(1H-benzo[f]benzimidazol-2-yl)-N-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-3-fluorobenzamide
• PubChem CID: 21100781
• Molecular Formula: C32H31ClFN5O2
• Molecular Weight: 572.08 g/mol
• Exact Mass: 571.22
• IUPAC Name: 4-(1H-benzo[f]benzimidazol-2-yl)-N-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-3-fluorobenzamide
• SMILES: COc1ccc(Cl)cc1N1CCN(CCCNC(=O)c2ccc(-c3nc4cc5ccccc5cc4[nH]3)c(F)c2)CC1
• InChI: InChI=1S/C32H31ClFN5O2/c1-41-30-10-8-24(33)20-29(30)39-15-13-38(14-16-39)12-4-11-35-32(40)23-7-9-25(26(34)17-23)31-36-27-18-21-5-2-3-6-22(21)19-28(27)37-31/h2-3,5-10,17-20H,4,11-16H2,1H3,(H,35,40)(H,36,37)
• InChIKey: RFRSACOMWSZCDH-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 73.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.08
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(1H-benzo[f]benzimidazol-2-yl)-N-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-3-fluorobenzamide?

The IUPAC name of 4-(1H-benzo[f]benzimidazol-2-yl)-N-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-3-fluorobenzamide (CID 21100781) is 4-(1H-benzo[f]benzimidazol-2-yl)-N-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-3-fluorobenzamide.

What is the SMILES notation for 4-(1H-benzo[f]benzimidazol-2-yl)-N-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-3-fluorobenzamide?

The canonical SMILES for 4-(1H-benzo[f]benzimidazol-2-yl)-N-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-3-fluorobenzamide is COc1ccc(Cl)cc1N1CCN(CCCNC(=O)c2ccc(-c3nc4cc5ccccc5cc4[nH]3)c(F)c2)CC1.

What is the InChIKey of 4-(1H-benzo[f]benzimidazol-2-yl)-N-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-3-fluorobenzamide?

The InChIKey is RFRSACOMWSZCDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31ClFN5O2/c1-41-30-10-8-24(33)20-29(30)39-15-13-38(14-16-39)12-4-11-35-32(40)23-7-9-25(26(34)17-23)31-36-27-18-21-5-2-3-6-22(21)19-28(27)37-31/h2-3,5-10,17-20H,4,11-16H2,1H3,(H,35,40)(H,36,37).

What are the key properties of 4-(1H-benzo[f]benzimidazol-2-yl)-N-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-3-fluorobenzamide?

4-(1H-benzo[f]benzimidazol-2-yl)-N-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-3-fluorobenzamide has a molecular weight of 572.08 g/mol, XLogP of 6.13, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1H-benzo[f]benzimidazol-2-yl)-N-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-3-fluorobenzamide is sourced from PubChem (CID 21100781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).