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

C25H23ClF2N4 — CID 149329425

IUPAC1-[(3-chloro-4-fluorophenyl)methyl]-4-(2-fluorophenyl)-6-methyl-2-piperazin-1-ylbenzimidazole
SMILESCc1cc(-c2ccccc2F)c2nc(N3CCNCC3)n(Cc3ccc(F)c(Cl)c3)c2c1
InChIInChI=1S/C25H23ClF2N4/c1-16-12-19(18-4-2-3-5-21(18)27)24-23(13-16)32(15-17-6-7-22(28)20(26)14-17)25(30-24)31-10-8-29-9-11-31/h2-7,12-14,29H,8-11,15H2,1H3
InChIKeyYCAGJDSVBZDFBE-UHFFFAOYSA-N
MW452.94 g/mol
LogP5.40
Rot. Bonds4

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

1-[(3-chloro-4-fluorophenyl)methyl]-4-(2-fluorophenyl)-6-methyl-2-piperazin-1-ylbenzimidazole (PubChem CID 149329425) has the molecular formula C25H23ClF2N4 and a molecular weight of 452.94 g/mol. Its IUPAC name is 1-[(3-chloro-4-fluorophenyl)methyl]-4-(2-fluorophenyl)-6-methyl-2-piperazin-1-ylbenzimidazole.

Molecular Properties

Compound Name1-[(3-chloro-4-fluorophenyl)methyl]-4-(2-fluorophenyl)-6-methyl-2-piperazin-1-ylbenzimidazole
PubChem CID149329425
Molecular FormulaC25H23ClF2N4
Molecular Weight452.94 g/mol
Exact Mass452.16
IUPAC Name1-[(3-chloro-4-fluorophenyl)methyl]-4-(2-fluorophenyl)-6-methyl-2-piperazin-1-ylbenzimidazole
SMILESCc1cc(-c2ccccc2F)c2nc(N3CCNCC3)n(Cc3ccc(F)c(Cl)c3)c2c1
InChIInChI=1S/C25H23ClF2N4/c1-16-12-19(18-4-2-3-5-21(18)27)24-23(13-16)32(15-17-6-7-22(28)20(26)14-17)25(30-24)31-10-8-29-9-11-31/h2-7,12-14,29H,8-11,15H2,1H3
InChIKeyYCAGJDSVBZDFBE-UHFFFAOYSA-N
XLogP5.40
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.94
LogP ≤ 55.40
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
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

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-4-(2-fluorophenyl)-6-methyl-2-piperazin-1-ylbenzimidazole?
The IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-4-(2-fluorophenyl)-6-methyl-2-piperazin-1-ylbenzimidazole (CID 149329425) is 1-[(3-chloro-4-fluorophenyl)methyl]-4-(2-fluorophenyl)-6-methyl-2-piperazin-1-ylbenzimidazole.
What is the SMILES notation for 1-[(3-chloro-4-fluorophenyl)methyl]-4-(2-fluorophenyl)-6-methyl-2-piperazin-1-ylbenzimidazole?
The canonical SMILES for 1-[(3-chloro-4-fluorophenyl)methyl]-4-(2-fluorophenyl)-6-methyl-2-piperazin-1-ylbenzimidazole is Cc1cc(-c2ccccc2F)c2nc(N3CCNCC3)n(Cc3ccc(F)c(Cl)c3)c2c1.
What is the InChIKey of 1-[(3-chloro-4-fluorophenyl)methyl]-4-(2-fluorophenyl)-6-methyl-2-piperazin-1-ylbenzimidazole?
The InChIKey is YCAGJDSVBZDFBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF2N4/c1-16-12-19(18-4-2-3-5-21(18)27)24-23(13-16)32(15-17-6-7-22(28)20(26)14-17)25(30-24)31-10-8-29-9-11-31/h2-7,12-14,29H,8-11,15H2,1H3.
What are the key properties of 1-[(3-chloro-4-fluorophenyl)methyl]-4-(2-fluorophenyl)-6-methyl-2-piperazin-1-ylbenzimidazole?
1-[(3-chloro-4-fluorophenyl)methyl]-4-(2-fluorophenyl)-6-methyl-2-piperazin-1-ylbenzimidazole has a molecular weight of 452.94 g/mol, XLogP of 5.40, 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]-4-(2-fluorophenyl)-6-methyl-2-piperazin-1-ylbenzimidazole is sourced from PubChem (CID 149329425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).