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

C20H22ClFN4 — CID 134814242

IUPAC1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-2-piperazin-1-ylbenzimidazole
SMILESCc1cc2nc(N3CCNCC3)n(Cc3ccc(F)c(Cl)c3)c2cc1C
InChIInChI=1S/C20H22ClFN4/c1-13-9-18-19(10-14(13)2)26(12-15-3-4-17(22)16(21)11-15)20(24-18)25-7-5-23-6-8-25/h3-4,9-11,23H,5-8,12H2,1-2H3
InChIKeyBQDQIRCHYJZDPW-UHFFFAOYSA-N
MW372.88 g/mol
LogP3.90
Rot. Bonds3

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

1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-2-piperazin-1-ylbenzimidazole (PubChem CID 134814242) has the molecular formula C20H22ClFN4 and a molecular weight of 372.88 g/mol. Its IUPAC name is 1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-2-piperazin-1-ylbenzimidazole.

Molecular Properties

Compound Name1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-2-piperazin-1-ylbenzimidazole
PubChem CID134814242
Molecular FormulaC20H22ClFN4
Molecular Weight372.88 g/mol
Exact Mass372.15
IUPAC Name1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-2-piperazin-1-ylbenzimidazole
SMILESCc1cc2nc(N3CCNCC3)n(Cc3ccc(F)c(Cl)c3)c2cc1C
InChIInChI=1S/C20H22ClFN4/c1-13-9-18-19(10-14(13)2)26(12-15-3-4-17(22)16(21)11-15)20(24-18)25-7-5-23-6-8-25/h3-4,9-11,23H,5-8,12H2,1-2H3
InChIKeyBQDQIRCHYJZDPW-UHFFFAOYSA-N
XLogP3.90
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.88
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-2-piperazin-1-ylbenzimidazole?
The IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-2-piperazin-1-ylbenzimidazole (CID 134814242) is 1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-2-piperazin-1-ylbenzimidazole.
What is the SMILES notation for 1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-2-piperazin-1-ylbenzimidazole?
The canonical SMILES for 1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-2-piperazin-1-ylbenzimidazole is Cc1cc2nc(N3CCNCC3)n(Cc3ccc(F)c(Cl)c3)c2cc1C.
What is the InChIKey of 1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-2-piperazin-1-ylbenzimidazole?
The InChIKey is BQDQIRCHYJZDPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN4/c1-13-9-18-19(10-14(13)2)26(12-15-3-4-17(22)16(21)11-15)20(24-18)25-7-5-23-6-8-25/h3-4,9-11,23H,5-8,12H2,1-2H3.
What are the key properties of 1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-2-piperazin-1-ylbenzimidazole?
1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-2-piperazin-1-ylbenzimidazole has a molecular weight of 372.88 g/mol, XLogP of 3.90, 3 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-ylbenzimidazole is sourced from PubChem (CID 134814242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).