6-chloro-4-[2-[2-(2-chlorophenyl)ethynyl]phenyl]-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperazin-1-ylbenzimidazole

C34H29Cl2FN4 — CID 153290672

About 6-chloro-4-[2-[2-(2-chlorophenyl)ethynyl]phenyl]-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperazin-1-ylbenzimidazole

6-chloro-4-[2-[2-(2-chlorophenyl)ethynyl]phenyl]-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperazin-1-ylbenzimidazole (PubChem CID 153290672) has the molecular formula C34H29Cl2FN4 and a molecular weight of 583.54 g/mol. Its IUPAC name is 6-chloro-4-[2-[2-(2-chlorophenyl)ethynyl]phenyl]-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperazin-1-ylbenzimidazole.

Molecular Properties

• Compound Name: 6-chloro-4-[2-[2-(2-chlorophenyl)ethynyl]phenyl]-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperazin-1-ylbenzimidazole
• PubChem CID: 153290672
• Molecular Formula: C34H29Cl2FN4
• Molecular Weight: 583.54 g/mol
• Exact Mass: 582.18
• IUPAC Name: 6-chloro-4-[2-[2-(2-chlorophenyl)ethynyl]phenyl]-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperazin-1-ylbenzimidazole
• SMILES: Cc1cc(Cn2c(N3CCNCC3)nc3c(-c4ccccc4C#Cc4ccccc4Cl)cc(Cl)cc32)cc(C)c1F
• InChI: InChI=1S/C34H29Cl2FN4/c1-22-17-24(18-23(2)32(22)37)21-41-31-20-27(35)19-29(33(31)39-34(41)40-15-13-38-14-16-40)28-9-5-3-7-25(28)11-12-26-8-4-6-10-30(26)36/h3-10,17-20,38H,13-16,21H2,1-2H3
• InChIKey: QQANPIYBODCALM-UHFFFAOYSA-N
• XLogP: 7.62
• TPSA: 33.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.54
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[2-[2-(2-chlorophenyl)ethynyl]phenyl]-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperazin-1-ylbenzimidazole?

The IUPAC name of 6-chloro-4-[2-[2-(2-chlorophenyl)ethynyl]phenyl]-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperazin-1-ylbenzimidazole (CID 153290672) is 6-chloro-4-[2-[2-(2-chlorophenyl)ethynyl]phenyl]-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperazin-1-ylbenzimidazole.

What is the SMILES notation for 6-chloro-4-[2-[2-(2-chlorophenyl)ethynyl]phenyl]-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperazin-1-ylbenzimidazole?

The canonical SMILES for 6-chloro-4-[2-[2-(2-chlorophenyl)ethynyl]phenyl]-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperazin-1-ylbenzimidazole is Cc1cc(Cn2c(N3CCNCC3)nc3c(-c4ccccc4C#Cc4ccccc4Cl)cc(Cl)cc32)cc(C)c1F.

What is the InChIKey of 6-chloro-4-[2-[2-(2-chlorophenyl)ethynyl]phenyl]-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperazin-1-ylbenzimidazole?

The InChIKey is QQANPIYBODCALM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29Cl2FN4/c1-22-17-24(18-23(2)32(22)37)21-41-31-20-27(35)19-29(33(31)39-34(41)40-15-13-38-14-16-40)28-9-5-3-7-25(28)11-12-26-8-4-6-10-30(26)36/h3-10,17-20,38H,13-16,21H2,1-2H3.

What are the key properties of 6-chloro-4-[2-[2-(2-chlorophenyl)ethynyl]phenyl]-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperazin-1-ylbenzimidazole?

6-chloro-4-[2-[2-(2-chlorophenyl)ethynyl]phenyl]-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperazin-1-ylbenzimidazole has a molecular weight of 583.54 g/mol, XLogP of 7.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-4-[2-[2-(2-chlorophenyl)ethynyl]phenyl]-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperazin-1-ylbenzimidazole is sourced from PubChem (CID 153290672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).