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

C32H34ClFN6 — CID 153290625

IUPAC1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-2-piperazin-1-yl-4-[2-(4-propan-2-ylphenyl)pyrazol-3-yl]benzimidazole
SMILESCc1cc2c(nc(N3CCNCC3)n2Cc2ccc(F)c(Cl)c2)c(-c2ccnn2-c2ccc(C(C)C)cc2)c1C
InChIInChI=1S/C32H34ClFN6/c1-20(2)24-6-8-25(9-7-24)40-28(11-12-36-40)30-22(4)21(3)17-29-31(30)37-32(38-15-13-35-14-16-38)39(29)19-23-5-10-27(34)26(33)18-23/h5-12,17-18,20,35H,13-16,19H2,1-4H3
InChIKeyUPBPHHIKRDLWFP-UHFFFAOYSA-N
MW557.12 g/mol
LogP6.88
Rot. Bonds6

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

1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-2-piperazin-1-yl-4-[2-(4-propan-2-ylphenyl)pyrazol-3-yl]benzimidazole (PubChem CID 153290625) has the molecular formula C32H34ClFN6 and a molecular weight of 557.12 g/mol. Its IUPAC name is 1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-2-piperazin-1-yl-4-[2-(4-propan-2-ylphenyl)pyrazol-3-yl]benzimidazole.

Molecular Properties

Compound Name1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-2-piperazin-1-yl-4-[2-(4-propan-2-ylphenyl)pyrazol-3-yl]benzimidazole
PubChem CID153290625
Molecular FormulaC32H34ClFN6
Molecular Weight557.12 g/mol
Exact Mass556.25
IUPAC Name1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-2-piperazin-1-yl-4-[2-(4-propan-2-ylphenyl)pyrazol-3-yl]benzimidazole
SMILESCc1cc2c(nc(N3CCNCC3)n2Cc2ccc(F)c(Cl)c2)c(-c2ccnn2-c2ccc(C(C)C)cc2)c1C
InChIInChI=1S/C32H34ClFN6/c1-20(2)24-6-8-25(9-7-24)40-28(11-12-36-40)30-22(4)21(3)17-29-31(30)37-32(38-15-13-35-14-16-38)39(29)19-23-5-10-27(34)26(33)18-23/h5-12,17-18,20,35H,13-16,19H2,1-4H3
InChIKeyUPBPHHIKRDLWFP-UHFFFAOYSA-N
XLogP6.88
TPSA50.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.12
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-bromo-1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-2-piperazin-1-ylbenzimidazole
CID 152508100
[1-[(3-chloro-4-fluorophenyl)methyl]-2-(1,4-diazepan-1-yl)-5,6-dimethylbenzimidazol-4-yl] 2,2,2-trifluoroacetate
CID 153290615
4-bromo-1-[(3-chloro-4-fluorophenyl)methyl]-2-piperazin-1-ylbenzimidazole
CID 151900391
1-[(3-chloro-4-fluorophenyl)methyl]-4-(2-fluorophenyl)-2-piperazin-1-ylbenzimidazole
CID 153290712
6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-4-(2-naphthalen-1-ylpyrazol-3-yl)-2-piperazin-1-ylbenzimidazole
CID 153290673
[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-5,6-dimethyl-2-piperazin-1-ylbenzimidazol-4-yl]methanol
CID 153290555
[6-bromo-1-[(3-chloro-4-fluorophenyl)methyl]-2-piperazin-1-ylbenzimidazol-4-yl] 2,2,2-trifluoroacetate
CID 153290531
[1-[(3-chloro-4-fluorophenyl)methyl]-4-phenyl-2-piperazin-1-ylbenzimidazol-5-yl] 2,2,2-trifluoroacetate
CID 153290652
1-[[1-[(4-fluoro-3-methylphenyl)methyl]-6-methyl-2-piperazin-1-ylimidazo[4,5-c]pyridin-4-yl]methyl]piperidin-4-ol
CID 148525617
1-[(4-fluoro-3-methylphenyl)methyl]-6-methyl-2-piperazin-1-ylimidazo[4,5-b]pyridine
CID 151812576
1-[(3,5-difluorophenyl)methyl]-5,6-dimethyl-2-piperazin-1-ylbenzimidazole
CID 153290721
1-[(3-chloro-4-fluorophenyl)methyl]piperazine
CID 19618115

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-2-piperazin-1-yl-4-[2-(4-propan-2-ylphenyl)pyrazol-3-yl]benzimidazole?
The IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-2-piperazin-1-yl-4-[2-(4-propan-2-ylphenyl)pyrazol-3-yl]benzimidazole (CID 153290625) is 1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-2-piperazin-1-yl-4-[2-(4-propan-2-ylphenyl)pyrazol-3-yl]benzimidazole.
What is the SMILES notation for 1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-2-piperazin-1-yl-4-[2-(4-propan-2-ylphenyl)pyrazol-3-yl]benzimidazole?
The canonical SMILES for 1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-2-piperazin-1-yl-4-[2-(4-propan-2-ylphenyl)pyrazol-3-yl]benzimidazole is Cc1cc2c(nc(N3CCNCC3)n2Cc2ccc(F)c(Cl)c2)c(-c2ccnn2-c2ccc(C(C)C)cc2)c1C.
What is the InChIKey of 1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-2-piperazin-1-yl-4-[2-(4-propan-2-ylphenyl)pyrazol-3-yl]benzimidazole?
The InChIKey is UPBPHHIKRDLWFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClFN6/c1-20(2)24-6-8-25(9-7-24)40-28(11-12-36-40)30-22(4)21(3)17-29-31(30)37-32(38-15-13-35-14-16-38)39(29)19-23-5-10-27(34)26(33)18-23/h5-12,17-18,20,35H,13-16,19H2,1-4H3.
What are the key properties of 1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-2-piperazin-1-yl-4-[2-(4-propan-2-ylphenyl)pyrazol-3-yl]benzimidazole?
1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-2-piperazin-1-yl-4-[2-(4-propan-2-ylphenyl)pyrazol-3-yl]benzimidazole has a molecular weight of 557.12 g/mol, XLogP of 6.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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-(4-propan-2-ylphenyl)pyrazol-3-yl]benzimidazole is sourced from PubChem (CID 153290625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).