1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[4-[(2-methylbenzimidazol-1-yl)methyl]triazol-1-yl]ethanone

C23H24FN7O — CID 166175317

IUPAC1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[4-[(2-methylbenzimidazol-1-yl)methyl]triazol-1-yl]ethanone
SMILESCc1nc2ccccc2n1Cc1cn(CC(=O)N2CCN(c3ccc(F)cc3)CC2)nn1
InChIInChI=1S/C23H24FN7O/c1-17-25-21-4-2-3-5-22(21)31(17)15-19-14-30(27-26-19)16-23(32)29-12-10-28(11-13-29)20-8-6-18(24)7-9-20/h2-9,14H,10-13,15-16H2,1H3
InChIKeySTJQXMYPAKCKOE-UHFFFAOYSA-N
MW433.49 g/mol
LogP2.47
Rot. Bonds5

About 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[4-[(2-methylbenzimidazol-1-yl)methyl]triazol-1-yl]ethanone

1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[4-[(2-methylbenzimidazol-1-yl)methyl]triazol-1-yl]ethanone (PubChem CID 166175317) has the molecular formula C23H24FN7O and a molecular weight of 433.49 g/mol. Its IUPAC name is 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[4-[(2-methylbenzimidazol-1-yl)methyl]triazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[4-[(2-methylbenzimidazol-1-yl)methyl]triazol-1-yl]ethanone
PubChem CID166175317
Molecular FormulaC23H24FN7O
Molecular Weight433.49 g/mol
Exact Mass433.20
IUPAC Name1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[4-[(2-methylbenzimidazol-1-yl)methyl]triazol-1-yl]ethanone
SMILESCc1nc2ccccc2n1Cc1cn(CC(=O)N2CCN(c3ccc(F)cc3)CC2)nn1
InChIInChI=1S/C23H24FN7O/c1-17-25-21-4-2-3-5-22(21)31(17)15-19-14-30(27-26-19)16-23(32)29-12-10-28(11-13-29)20-8-6-18(24)7-9-20/h2-9,14H,10-13,15-16H2,1H3
InChIKeySTJQXMYPAKCKOE-UHFFFAOYSA-N
XLogP2.47
TPSA72.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[4-[(2-methylbenzimidazol-1-yl)methyl]triazol-1-yl]ethanone?
The IUPAC name of 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[4-[(2-methylbenzimidazol-1-yl)methyl]triazol-1-yl]ethanone (CID 166175317) is 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[4-[(2-methylbenzimidazol-1-yl)methyl]triazol-1-yl]ethanone.
What is the SMILES notation for 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[4-[(2-methylbenzimidazol-1-yl)methyl]triazol-1-yl]ethanone?
The canonical SMILES for 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[4-[(2-methylbenzimidazol-1-yl)methyl]triazol-1-yl]ethanone is Cc1nc2ccccc2n1Cc1cn(CC(=O)N2CCN(c3ccc(F)cc3)CC2)nn1.
What is the InChIKey of 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[4-[(2-methylbenzimidazol-1-yl)methyl]triazol-1-yl]ethanone?
The InChIKey is STJQXMYPAKCKOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN7O/c1-17-25-21-4-2-3-5-22(21)31(17)15-19-14-30(27-26-19)16-23(32)29-12-10-28(11-13-29)20-8-6-18(24)7-9-20/h2-9,14H,10-13,15-16H2,1H3.
What are the key properties of 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[4-[(2-methylbenzimidazol-1-yl)methyl]triazol-1-yl]ethanone?
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[4-[(2-methylbenzimidazol-1-yl)methyl]triazol-1-yl]ethanone has a molecular weight of 433.49 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[4-[(2-methylbenzimidazol-1-yl)methyl]triazol-1-yl]ethanone is sourced from PubChem (CID 166175317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).