1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-2-piperazin-1-yl-4-(2-propan-2-ylphenyl)benzimidazole

C29H32ClFN4 — CID 151234100

IUPAC1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-2-piperazin-1-yl-4-(2-propan-2-ylphenyl)benzimidazole
SMILESCc1cc2c(nc(N3CCNCC3)n2Cc2ccc(F)c(Cl)c2)c(-c2ccccc2C(C)C)c1C
InChIInChI=1S/C29H32ClFN4/c1-18(2)22-7-5-6-8-23(22)27-20(4)19(3)15-26-28(27)33-29(34-13-11-32-12-14-34)35(26)17-21-9-10-25(31)24(30)16-21/h5-10,15-16,18,32H,11-14,17H2,1-4H3
InChIKeyNOXHFDQQCJXJRZ-UHFFFAOYSA-N
MW491.05 g/mol
LogP6.69
Rot. Bonds5

About 1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-2-piperazin-1-yl-4-(2-propan-2-ylphenyl)benzimidazole

1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-2-piperazin-1-yl-4-(2-propan-2-ylphenyl)benzimidazole (PubChem CID 151234100) has the molecular formula C29H32ClFN4 and a molecular weight of 491.05 g/mol. Its IUPAC name is 1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-2-piperazin-1-yl-4-(2-propan-2-ylphenyl)benzimidazole.

Molecular Properties

Compound Name1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-2-piperazin-1-yl-4-(2-propan-2-ylphenyl)benzimidazole
PubChem CID151234100
Molecular FormulaC29H32ClFN4
Molecular Weight491.05 g/mol
Exact Mass490.23
IUPAC Name1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-2-piperazin-1-yl-4-(2-propan-2-ylphenyl)benzimidazole
SMILESCc1cc2c(nc(N3CCNCC3)n2Cc2ccc(F)c(Cl)c2)c(-c2ccccc2C(C)C)c1C
InChIInChI=1S/C29H32ClFN4/c1-18(2)22-7-5-6-8-23(22)27-20(4)19(3)15-26-28(27)33-29(34-13-11-32-12-14-34)35(26)17-21-9-10-25(31)24(30)16-21/h5-10,15-16,18,32H,11-14,17H2,1-4H3
InChIKeyNOXHFDQQCJXJRZ-UHFFFAOYSA-N
XLogP6.69
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.05
LogP ≤ 56.69
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
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
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
1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-1H-benzimidazol-2-amine
CID 134814243

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-2-piperazin-1-yl-4-(2-propan-2-ylphenyl)benzimidazole?
The IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-2-piperazin-1-yl-4-(2-propan-2-ylphenyl)benzimidazole (CID 151234100) is 1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-2-piperazin-1-yl-4-(2-propan-2-ylphenyl)benzimidazole.
What is the SMILES notation for 1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-2-piperazin-1-yl-4-(2-propan-2-ylphenyl)benzimidazole?
The canonical SMILES for 1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-2-piperazin-1-yl-4-(2-propan-2-ylphenyl)benzimidazole is Cc1cc2c(nc(N3CCNCC3)n2Cc2ccc(F)c(Cl)c2)c(-c2ccccc2C(C)C)c1C.
What is the InChIKey of 1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-2-piperazin-1-yl-4-(2-propan-2-ylphenyl)benzimidazole?
The InChIKey is NOXHFDQQCJXJRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClFN4/c1-18(2)22-7-5-6-8-23(22)27-20(4)19(3)15-26-28(27)33-29(34-13-11-32-12-14-34)35(26)17-21-9-10-25(31)24(30)16-21/h5-10,15-16,18,32H,11-14,17H2,1-4H3.
What are the key properties of 1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-2-piperazin-1-yl-4-(2-propan-2-ylphenyl)benzimidazole?
1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-2-piperazin-1-yl-4-(2-propan-2-ylphenyl)benzimidazole has a molecular weight of 491.05 g/mol, XLogP of 6.69, 5 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]-5,6-dimethyl-2-piperazin-1-yl-4-(2-propan-2-ylphenyl)benzimidazole is sourced from PubChem (CID 151234100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).