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

C35H32ClFN4 — CID 148595689

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

6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-4-[2-[2-(2-methylphenyl)ethynyl]phenyl]-2-piperazin-1-ylbenzimidazole (PubChem CID 148595689) has the molecular formula C35H32ClFN4 and a molecular weight of 563.12 g/mol. Its IUPAC name is 6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-4-[2-[2-(2-methylphenyl)ethynyl]phenyl]-2-piperazin-1-ylbenzimidazole.

Molecular Properties

• Compound Name: 6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-4-[2-[2-(2-methylphenyl)ethynyl]phenyl]-2-piperazin-1-ylbenzimidazole
• PubChem CID: 148595689
• Molecular Formula: C35H32ClFN4
• Molecular Weight: 563.12 g/mol
• Exact Mass: 562.23
• IUPAC Name: 6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-4-[2-[2-(2-methylphenyl)ethynyl]phenyl]-2-piperazin-1-ylbenzimidazole
• SMILES: Cc1ccccc1C#Cc1ccccc1-c1cc(Cl)cc2c1nc(N1CCNCC1)n2Cc1cc(C)c(F)c(C)c1
• InChI: InChI=1S/C35H32ClFN4/c1-23-8-4-5-9-27(23)12-13-28-10-6-7-11-30(28)31-20-29(36)21-32-34(31)39-35(40-16-14-38-15-17-40)41(32)22-26-18-24(2)33(37)25(3)19-26/h4-11,18-21,38H,14-17,22H2,1-3H3
• InChIKey: NBMVSNRNAQMCAH-UHFFFAOYSA-N
• XLogP: 7.28
• 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	563.12
LogP ≤ 5	7.28
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-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-4-[2-[2-(2-methylphenyl)ethynyl]phenyl]-2-piperazin-1-ylbenzimidazole?

The IUPAC name of 6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-4-[2-[2-(2-methylphenyl)ethynyl]phenyl]-2-piperazin-1-ylbenzimidazole (CID 148595689) is 6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-4-[2-[2-(2-methylphenyl)ethynyl]phenyl]-2-piperazin-1-ylbenzimidazole.

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

The canonical SMILES for 6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-4-[2-[2-(2-methylphenyl)ethynyl]phenyl]-2-piperazin-1-ylbenzimidazole is Cc1ccccc1C#Cc1ccccc1-c1cc(Cl)cc2c1nc(N1CCNCC1)n2Cc1cc(C)c(F)c(C)c1.

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

The InChIKey is NBMVSNRNAQMCAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32ClFN4/c1-23-8-4-5-9-27(23)12-13-28-10-6-7-11-30(28)31-20-29(36)21-32-34(31)39-35(40-16-14-38-15-17-40)41(32)22-26-18-24(2)33(37)25(3)19-26/h4-11,18-21,38H,14-17,22H2,1-3H3.

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

6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-4-[2-[2-(2-methylphenyl)ethynyl]phenyl]-2-piperazin-1-ylbenzimidazole has a molecular weight of 563.12 g/mol, XLogP of 7.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-4-[2-[2-(2-methylphenyl)ethynyl]phenyl]-2-piperazin-1-ylbenzimidazole is sourced from PubChem (CID 148595689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).