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

C27H28ClFN4 — CID 148718297

IUPAC4-(2-chlorophenyl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazole
SMILESCc1cc(-c2ccccc2Cl)c2nc(N3CCNCC3)n(Cc3cc(C)c(F)c(C)c3)c2c1
InChIInChI=1S/C27H28ClFN4/c1-17-12-22(21-6-4-5-7-23(21)28)26-24(13-17)33(27(31-26)32-10-8-30-9-11-32)16-20-14-18(2)25(29)19(3)15-20/h4-7,12-15,30H,8-11,16H2,1-3H3
InChIKeyNYOKZWZPYDTEGF-UHFFFAOYSA-N
MW463.00 g/mol
LogP5.88
Rot. Bonds4

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

4-(2-chlorophenyl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazole (PubChem CID 148718297) has the molecular formula C27H28ClFN4 and a molecular weight of 463.00 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazole.

Molecular Properties

Compound Name4-(2-chlorophenyl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazole
PubChem CID148718297
Molecular FormulaC27H28ClFN4
Molecular Weight463.00 g/mol
Exact Mass462.20
IUPAC Name4-(2-chlorophenyl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazole
SMILESCc1cc(-c2ccccc2Cl)c2nc(N3CCNCC3)n(Cc3cc(C)c(F)c(C)c3)c2c1
InChIInChI=1S/C27H28ClFN4/c1-17-12-22(21-6-4-5-7-23(21)28)26-24(13-17)33(27(31-26)32-10-8-30-9-11-32)16-20-14-18(2)25(29)19(3)15-20/h4-7,12-15,30H,8-11,16H2,1-3H3
InChIKeyNYOKZWZPYDTEGF-UHFFFAOYSA-N
XLogP5.88
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.00
LogP ≤ 55.88
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-(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
1-Benzyl-5-fluoro-2-piperazin-1-ylbenzimidazole
CID 9839681
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
4-(2-Chlorophenyl)-1,4-dihydro[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 2998780
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

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazole?
The IUPAC name of 4-(2-chlorophenyl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazole (CID 148718297) is 4-(2-chlorophenyl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazole.
What is the SMILES notation for 4-(2-chlorophenyl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazole?
The canonical SMILES for 4-(2-chlorophenyl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazole is Cc1cc(-c2ccccc2Cl)c2nc(N3CCNCC3)n(Cc3cc(C)c(F)c(C)c3)c2c1.
What is the InChIKey of 4-(2-chlorophenyl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazole?
The InChIKey is NYOKZWZPYDTEGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClFN4/c1-17-12-22(21-6-4-5-7-23(21)28)26-24(13-17)33(27(31-26)32-10-8-30-9-11-32)16-20-14-18(2)25(29)19(3)15-20/h4-7,12-15,30H,8-11,16H2,1-3H3.
What are the key properties of 4-(2-chlorophenyl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazole?
4-(2-chlorophenyl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazole has a molecular weight of 463.00 g/mol, XLogP of 5.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazole is sourced from PubChem (CID 148718297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).