1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]ethanone

C24H29FN6O — CID 647671

IUPAC1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]ethanone
SMILESCc1ccc2c(c1)nnn2C1CCN(CC(=O)N2CCN(c3ccc(F)cc3)CC2)CC1
InChIInChI=1S/C24H29FN6O/c1-18-2-7-23-22(16-18)26-27-31(23)21-8-10-28(11-9-21)17-24(32)30-14-12-29(13-15-30)20-5-3-19(25)4-6-20/h2-7,16,21H,8-15,17H2,1H3
InChIKeyHLQQCHRMSZZLHJ-UHFFFAOYSA-N
MW436.54 g/mol
LogP2.86
Rot. Bonds4

About 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]ethanone

1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]ethanone (PubChem CID 647671) has the molecular formula C24H29FN6O and a molecular weight of 436.54 g/mol. Its IUPAC name is 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]ethanone
PubChem CID647671
Molecular FormulaC24H29FN6O
Molecular Weight436.54 g/mol
Exact Mass436.24
IUPAC Name1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]ethanone
SMILESCc1ccc2c(c1)nnn2C1CCN(CC(=O)N2CCN(c3ccc(F)cc3)CC2)CC1
InChIInChI=1S/C24H29FN6O/c1-18-2-7-23-22(16-18)26-27-31(23)21-8-10-28(11-9-21)17-24(32)30-14-12-29(13-15-30)20-5-3-19(25)4-6-20/h2-7,16,21H,8-15,17H2,1H3
InChIKeyHLQQCHRMSZZLHJ-UHFFFAOYSA-N
XLogP2.86
TPSA57.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]ethanone (CID 647671) is 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]ethanone is Cc1ccc2c(c1)nnn2C1CCN(CC(=O)N2CCN(c3ccc(F)cc3)CC2)CC1.
What is the InChIKey of 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]ethanone?
The InChIKey is HLQQCHRMSZZLHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN6O/c1-18-2-7-23-22(16-18)26-27-31(23)21-8-10-28(11-9-21)17-24(32)30-14-12-29(13-15-30)20-5-3-19(25)4-6-20/h2-7,16,21H,8-15,17H2,1H3.
What are the key properties of 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]ethanone?
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]ethanone has a molecular weight of 436.54 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 647671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).