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

C18H17BrClFN4 — CID 151900391

IUPAC4-bromo-1-[(3-chloro-4-fluorophenyl)methyl]-2-piperazin-1-ylbenzimidazole
SMILESFc1ccc(Cn2c(N3CCNCC3)nc3c(Br)cccc32)cc1Cl
InChIInChI=1S/C18H17BrClFN4/c19-13-2-1-3-16-17(13)23-18(24-8-6-22-7-9-24)25(16)11-12-4-5-15(21)14(20)10-12/h1-5,10,22H,6-9,11H2
InChIKeySSQMRDNBBDNDHN-UHFFFAOYSA-N
MW423.72 g/mol
LogP4.05
Rot. Bonds3

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

4-bromo-1-[(3-chloro-4-fluorophenyl)methyl]-2-piperazin-1-ylbenzimidazole (PubChem CID 151900391) has the molecular formula C18H17BrClFN4 and a molecular weight of 423.72 g/mol. Its IUPAC name is 4-bromo-1-[(3-chloro-4-fluorophenyl)methyl]-2-piperazin-1-ylbenzimidazole.

Molecular Properties

Compound Name4-bromo-1-[(3-chloro-4-fluorophenyl)methyl]-2-piperazin-1-ylbenzimidazole
PubChem CID151900391
Molecular FormulaC18H17BrClFN4
Molecular Weight423.72 g/mol
Exact Mass422.03
IUPAC Name4-bromo-1-[(3-chloro-4-fluorophenyl)methyl]-2-piperazin-1-ylbenzimidazole
SMILESFc1ccc(Cn2c(N3CCNCC3)nc3c(Br)cccc32)cc1Cl
InChIInChI=1S/C18H17BrClFN4/c19-13-2-1-3-16-17(13)23-18(24-8-6-22-7-9-24)25(16)11-12-4-5-15(21)14(20)10-12/h1-5,10,22H,6-9,11H2
InChIKeySSQMRDNBBDNDHN-UHFFFAOYSA-N
XLogP4.05
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.72
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3-chloro-4-fluorophenyl)methyl]-4-(2-fluorophenyl)-2-piperazin-1-ylbenzimidazole
CID 153290712
4-bromo-1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-2-piperazin-1-ylbenzimidazole
CID 152508100
[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
4-(1,5-dimethylpyrazol-3-yl)-1-[(4-methylphenyl)methyl]-2-piperazin-1-ylbenzimidazole
CID 161146250
[1-[(3-chloro-4-fluorophenyl)methyl]-2-(1,4-diazepan-1-yl)-5,6-dimethylbenzimidazol-4-yl] 2,2,2-trifluoroacetate
CID 153290615
tert-butyl 4-[4-bromo-1-[(3-chloro-4-fluorophenyl)methyl]-6-methylbenzimidazol-2-yl]piperazine-1-carboxylate
CID 153290680
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]piperazine
CID 19618115
1-[(3-chlorophenyl)methyl]-2-(1,4-diazepan-1-yl)benzimidazole
CID 71646483
1-benzyl-4,5,6,7-tetrabromo-2-piperazin-1-ylbenzimidazole
CID 52935608
1-[(4-chlorophenyl)methyl]-2-(1,5-diazocan-1-yl)benzimidazole
CID 19957526

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[(3-chloro-4-fluorophenyl)methyl]-2-piperazin-1-ylbenzimidazole?
The IUPAC name of 4-bromo-1-[(3-chloro-4-fluorophenyl)methyl]-2-piperazin-1-ylbenzimidazole (CID 151900391) is 4-bromo-1-[(3-chloro-4-fluorophenyl)methyl]-2-piperazin-1-ylbenzimidazole.
What is the SMILES notation for 4-bromo-1-[(3-chloro-4-fluorophenyl)methyl]-2-piperazin-1-ylbenzimidazole?
The canonical SMILES for 4-bromo-1-[(3-chloro-4-fluorophenyl)methyl]-2-piperazin-1-ylbenzimidazole is Fc1ccc(Cn2c(N3CCNCC3)nc3c(Br)cccc32)cc1Cl.
What is the InChIKey of 4-bromo-1-[(3-chloro-4-fluorophenyl)methyl]-2-piperazin-1-ylbenzimidazole?
The InChIKey is SSQMRDNBBDNDHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrClFN4/c19-13-2-1-3-16-17(13)23-18(24-8-6-22-7-9-24)25(16)11-12-4-5-15(21)14(20)10-12/h1-5,10,22H,6-9,11H2.
What are the key properties of 4-bromo-1-[(3-chloro-4-fluorophenyl)methyl]-2-piperazin-1-ylbenzimidazole?
4-bromo-1-[(3-chloro-4-fluorophenyl)methyl]-2-piperazin-1-ylbenzimidazole has a molecular weight of 423.72 g/mol, XLogP of 4.05, 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]-2-piperazin-1-ylbenzimidazole is sourced from PubChem (CID 151900391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).