4-bromo-1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-2-piperazin-1-ylbenzimidazole

C20H21BrClFN4 — CID 152508100

IUPAC4-bromo-1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-2-piperazin-1-ylbenzimidazole
SMILESCc1cc2c(nc(N3CCNCC3)n2Cc2ccc(F)c(Cl)c2)c(Br)c1C
InChIInChI=1S/C20H21BrClFN4/c1-12-9-17-19(18(21)13(12)2)25-20(26-7-5-24-6-8-26)27(17)11-14-3-4-16(23)15(22)10-14/h3-4,9-10,24H,5-8,11H2,1-2H3
InChIKeyYEXBTYRCYRBWTQ-UHFFFAOYSA-N
MW451.77 g/mol
LogP4.67
Rot. Bonds3

About 4-bromo-1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-2-piperazin-1-ylbenzimidazole

4-bromo-1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-2-piperazin-1-ylbenzimidazole (PubChem CID 152508100) has the molecular formula C20H21BrClFN4 and a molecular weight of 451.77 g/mol. Its IUPAC name is 4-bromo-1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-2-piperazin-1-ylbenzimidazole.

Molecular Properties

Compound Name4-bromo-1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-2-piperazin-1-ylbenzimidazole
PubChem CID152508100
Molecular FormulaC20H21BrClFN4
Molecular Weight451.77 g/mol
Exact Mass450.06
IUPAC Name4-bromo-1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-2-piperazin-1-ylbenzimidazole
SMILESCc1cc2c(nc(N3CCNCC3)n2Cc2ccc(F)c(Cl)c2)c(Br)c1C
InChIInChI=1S/C20H21BrClFN4/c1-12-9-17-19(18(21)13(12)2)25-20(26-7-5-24-6-8-26)27(17)11-14-3-4-16(23)15(22)10-14/h3-4,9-10,24H,5-8,11H2,1-2H3
InChIKeyYEXBTYRCYRBWTQ-UHFFFAOYSA-N
XLogP4.67
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.77
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-1-[(3-chloro-4-fluorophenyl)methyl]-2-piperazin-1-ylbenzimidazole
CID 151900391
[1-[(3-chloro-4-fluorophenyl)methyl]-2-(1,4-diazepan-1-yl)-5,6-dimethylbenzimidazol-4-yl] 2,2,2-trifluoroacetate
CID 153290615
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
1-[(3-chloro-4-fluorophenyl)methyl]-4-(2-fluorophenyl)-2-piperazin-1-ylbenzimidazole
CID 153290712
[6-bromo-1-[(3-chloro-4-fluorophenyl)methyl]-2-piperazin-1-ylbenzimidazol-4-yl] 2,2,2-trifluoroacetate
CID 153290531
[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-5,6-dimethyl-2-piperazin-1-ylbenzimidazol-4-yl]methanol
CID 153290555
1-[(4-fluoro-3-methylphenyl)methyl]-6-methyl-2-piperazin-1-ylimidazo[4,5-b]pyridine
CID 151812576
tert-butyl 4-[4-bromo-1-[(3-chloro-4-fluorophenyl)methyl]-6-methylbenzimidazol-2-yl]piperazine-1-carboxylate
CID 153290680
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-[(3-chloro-4-fluorophenyl)methyl]-4-phenyl-2-piperazin-1-ylbenzimidazol-5-yl] 2,2,2-trifluoroacetate
CID 153290652
1-[(3-chloro-4-fluorophenyl)methyl]piperazine
CID 19618115
1-[(3,5-difluorophenyl)methyl]-5,6-dimethyl-2-piperazin-1-ylbenzimidazole
CID 153290721

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-2-piperazin-1-ylbenzimidazole?
The IUPAC name of 4-bromo-1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-2-piperazin-1-ylbenzimidazole (CID 152508100) is 4-bromo-1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-2-piperazin-1-ylbenzimidazole.
What is the SMILES notation for 4-bromo-1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-2-piperazin-1-ylbenzimidazole?
The canonical SMILES for 4-bromo-1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-2-piperazin-1-ylbenzimidazole is Cc1cc2c(nc(N3CCNCC3)n2Cc2ccc(F)c(Cl)c2)c(Br)c1C.
What is the InChIKey of 4-bromo-1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-2-piperazin-1-ylbenzimidazole?
The InChIKey is YEXBTYRCYRBWTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrClFN4/c1-12-9-17-19(18(21)13(12)2)25-20(26-7-5-24-6-8-26)27(17)11-14-3-4-16(23)15(22)10-14/h3-4,9-10,24H,5-8,11H2,1-2H3.
What are the key properties of 4-bromo-1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-2-piperazin-1-ylbenzimidazole?
4-bromo-1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-2-piperazin-1-ylbenzimidazole has a molecular weight of 451.77 g/mol, XLogP of 4.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-2-piperazin-1-ylbenzimidazole is sourced from PubChem (CID 152508100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).