6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperazin-1-yl-4-(pyrrolidin-1-ylmethyl)benzimidazole

C25H31ClFN5 — CID 153290559

IUPAC6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperazin-1-yl-4-(pyrrolidin-1-ylmethyl)benzimidazole
SMILESCc1cc(Cn2c(N3CCNCC3)nc3c(CN4CCCC4)cc(Cl)cc32)cc(C)c1F
InChIInChI=1S/C25H31ClFN5/c1-17-11-19(12-18(2)23(17)27)15-32-22-14-21(26)13-20(16-30-7-3-4-8-30)24(22)29-25(32)31-9-5-28-6-10-31/h11-14,28H,3-10,15-16H2,1-2H3
InChIKeyKYKWVTVWULJSFR-UHFFFAOYSA-N
MW456.01 g/mol
LogP4.50
Rot. Bonds5

About 6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperazin-1-yl-4-(pyrrolidin-1-ylmethyl)benzimidazole

6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperazin-1-yl-4-(pyrrolidin-1-ylmethyl)benzimidazole (PubChem CID 153290559) has the molecular formula C25H31ClFN5 and a molecular weight of 456.01 g/mol. Its IUPAC name is 6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperazin-1-yl-4-(pyrrolidin-1-ylmethyl)benzimidazole.

Molecular Properties

Compound Name6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperazin-1-yl-4-(pyrrolidin-1-ylmethyl)benzimidazole
PubChem CID153290559
Molecular FormulaC25H31ClFN5
Molecular Weight456.01 g/mol
Exact Mass455.23
IUPAC Name6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperazin-1-yl-4-(pyrrolidin-1-ylmethyl)benzimidazole
SMILESCc1cc(Cn2c(N3CCNCC3)nc3c(CN4CCCC4)cc(Cl)cc32)cc(C)c1F
InChIInChI=1S/C25H31ClFN5/c1-17-11-19(12-18(2)23(17)27)15-32-22-14-21(26)13-20(16-30-7-3-4-8-30)24(22)29-25(32)31-9-5-28-6-10-31/h11-14,28H,3-10,15-16H2,1-2H3
InChIKeyKYKWVTVWULJSFR-UHFFFAOYSA-N
XLogP4.50
TPSA36.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.01
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperazin-1-yl-4-(pyrrolidin-1-ylmethyl)benzimidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

SOS1 activator 1
CID 134814234
6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-(piperazin-1-yl)-4-(1,2,3,6-tetrahydropyridin-4-yl)-1H-benzimidazole
CID 134814238
6-chloro-4-(2-chlorophenyl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-(piperazin-1-yl)-1H-benzimidazole
CID 134814239
6-chloro-1-[(3-chloro-4-fluorophenyl)methyl]-2-(piperazin-1-yl)-1H-benzimidazole
CID 134814241
5-Chloro-1-(phenylmethyl)-2-piperazin-1-ylbenzimidazole
CID 10806082
SOS1 activator 2
CID 134814235
6-chloro-4-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-(piperazin-1-yl)-1H-benzimidazole
CID 134814236
1-[(2S)-1-{6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-(piperazin-1-yl)-1H-benzimidazol-4-yl}pyrrolidin-2-yl]methanamine
CID 134814237
6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-(piperazin-1-yl)-1H-benzimidazole
CID 134814240
1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-2-(piperazin-1-yl)-1H-benzimidazole
CID 134814242
2-(3-Chloro-4-fluorophenyl)-1-[1-(1-methylcyclooctyl)piperidin-4-yl]-1H-benzimidazole
CID 25208245
N-[[4-[[5,6-dichloro-2-(4-piperidyl)benzimidazol-1-yl]methyl]phenyl]methyl]pentan-1-amine
CID 508385

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperazin-1-yl-4-(pyrrolidin-1-ylmethyl)benzimidazole?
The IUPAC name of 6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperazin-1-yl-4-(pyrrolidin-1-ylmethyl)benzimidazole (CID 153290559) is 6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperazin-1-yl-4-(pyrrolidin-1-ylmethyl)benzimidazole.
What is the SMILES notation for 6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperazin-1-yl-4-(pyrrolidin-1-ylmethyl)benzimidazole?
The canonical SMILES for 6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperazin-1-yl-4-(pyrrolidin-1-ylmethyl)benzimidazole is Cc1cc(Cn2c(N3CCNCC3)nc3c(CN4CCCC4)cc(Cl)cc32)cc(C)c1F.
What is the InChIKey of 6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperazin-1-yl-4-(pyrrolidin-1-ylmethyl)benzimidazole?
The InChIKey is KYKWVTVWULJSFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClFN5/c1-17-11-19(12-18(2)23(17)27)15-32-22-14-21(26)13-20(16-30-7-3-4-8-30)24(22)29-25(32)31-9-5-28-6-10-31/h11-14,28H,3-10,15-16H2,1-2H3.
What are the key properties of 6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperazin-1-yl-4-(pyrrolidin-1-ylmethyl)benzimidazole?
6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperazin-1-yl-4-(pyrrolidin-1-ylmethyl)benzimidazole has a molecular weight of 456.01 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperazin-1-yl-4-(pyrrolidin-1-ylmethyl)benzimidazole is sourced from PubChem (CID 153290559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).