1-[(3-chloro-4-fluorophenyl)methyl]-6-methyl-4-(2-methylphenyl)-2-piperazin-1-ylbenzimidazole

C26H26ClFN4 — CID 149342335

IUPAC1-[(3-chloro-4-fluorophenyl)methyl]-6-methyl-4-(2-methylphenyl)-2-piperazin-1-ylbenzimidazole
SMILESCc1cc(-c2ccccc2C)c2nc(N3CCNCC3)n(Cc3ccc(F)c(Cl)c3)c2c1
InChIInChI=1S/C26H26ClFN4/c1-17-13-21(20-6-4-3-5-18(20)2)25-24(14-17)32(16-19-7-8-23(28)22(27)15-19)26(30-25)31-11-9-29-10-12-31/h3-8,13-15,29H,9-12,16H2,1-2H3
InChIKeyYEKOXDITCHUXJJ-UHFFFAOYSA-N
MW448.97 g/mol
LogP5.57
Rot. Bonds4

About 1-[(3-chloro-4-fluorophenyl)methyl]-6-methyl-4-(2-methylphenyl)-2-piperazin-1-ylbenzimidazole

1-[(3-chloro-4-fluorophenyl)methyl]-6-methyl-4-(2-methylphenyl)-2-piperazin-1-ylbenzimidazole (PubChem CID 149342335) has the molecular formula C26H26ClFN4 and a molecular weight of 448.97 g/mol. Its IUPAC name is 1-[(3-chloro-4-fluorophenyl)methyl]-6-methyl-4-(2-methylphenyl)-2-piperazin-1-ylbenzimidazole.

Molecular Properties

Compound Name1-[(3-chloro-4-fluorophenyl)methyl]-6-methyl-4-(2-methylphenyl)-2-piperazin-1-ylbenzimidazole
PubChem CID149342335
Molecular FormulaC26H26ClFN4
Molecular Weight448.97 g/mol
Exact Mass448.18
IUPAC Name1-[(3-chloro-4-fluorophenyl)methyl]-6-methyl-4-(2-methylphenyl)-2-piperazin-1-ylbenzimidazole
SMILESCc1cc(-c2ccccc2C)c2nc(N3CCNCC3)n(Cc3ccc(F)c(Cl)c3)c2c1
InChIInChI=1S/C26H26ClFN4/c1-17-13-21(20-6-4-3-5-18(20)2)25-24(14-17)32(16-19-7-8-23(28)22(27)15-19)26(30-25)31-11-9-29-10-12-31/h3-8,13-15,29H,9-12,16H2,1-2H3
InChIKeyYEKOXDITCHUXJJ-UHFFFAOYSA-N
XLogP5.57
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.97
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-(aminomethyl)-6-(2-chlorophenyl)-1-methyl-1H-benzimidazole-5-carbonitrile
CID 11572962
1-(4-chlorobenzyl)-5,6-dimethyl-1H-benzimidazole
CID 683409
1-(3,4-Dichlorobenzyl)-7-Phenyl-1h-Benzimidazol-2-Amine
CID 42627579
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
2-(4-chlorophenyl)-1-{3-[4-(3-acetylaminophenyl)piperidin-1-yl]propyl}-1H-benzimidazole
CID 25058425
2-(4-Chloro-2-fluorophenyl)-1-{3-[4-(3-acetylaminophenyl)piperidin-1-yl]propyl}-1h-benzimidazole
CID 25114286
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
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

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-6-methyl-4-(2-methylphenyl)-2-piperazin-1-ylbenzimidazole?
The IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-6-methyl-4-(2-methylphenyl)-2-piperazin-1-ylbenzimidazole (CID 149342335) is 1-[(3-chloro-4-fluorophenyl)methyl]-6-methyl-4-(2-methylphenyl)-2-piperazin-1-ylbenzimidazole.
What is the SMILES notation for 1-[(3-chloro-4-fluorophenyl)methyl]-6-methyl-4-(2-methylphenyl)-2-piperazin-1-ylbenzimidazole?
The canonical SMILES for 1-[(3-chloro-4-fluorophenyl)methyl]-6-methyl-4-(2-methylphenyl)-2-piperazin-1-ylbenzimidazole is Cc1cc(-c2ccccc2C)c2nc(N3CCNCC3)n(Cc3ccc(F)c(Cl)c3)c2c1.
What is the InChIKey of 1-[(3-chloro-4-fluorophenyl)methyl]-6-methyl-4-(2-methylphenyl)-2-piperazin-1-ylbenzimidazole?
The InChIKey is YEKOXDITCHUXJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClFN4/c1-17-13-21(20-6-4-3-5-18(20)2)25-24(14-17)32(16-19-7-8-23(28)22(27)15-19)26(30-25)31-11-9-29-10-12-31/h3-8,13-15,29H,9-12,16H2,1-2H3.
What are the key properties of 1-[(3-chloro-4-fluorophenyl)methyl]-6-methyl-4-(2-methylphenyl)-2-piperazin-1-ylbenzimidazole?
1-[(3-chloro-4-fluorophenyl)methyl]-6-methyl-4-(2-methylphenyl)-2-piperazin-1-ylbenzimidazole has a molecular weight of 448.97 g/mol, XLogP of 5.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-fluorophenyl)methyl]-6-methyl-4-(2-methylphenyl)-2-piperazin-1-ylbenzimidazole is sourced from PubChem (CID 149342335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).