4-[3-[2-(4-fluorophenyl)ethyl]-1,2,4-triazol-1-yl]-1-(3-phenylbutyl)piperidine

C25H31FN4 — CID 142004098

IUPAC4-[3-[2-(4-fluorophenyl)ethyl]-1,2,4-triazol-1-yl]-1-(3-phenylbutyl)piperidine
SMILESCC(CCN1CCC(n2cnc(CCc3ccc(F)cc3)n2)CC1)c1ccccc1
InChIInChI=1S/C25H31FN4/c1-20(22-5-3-2-4-6-22)13-16-29-17-14-24(15-18-29)30-19-27-25(28-30)12-9-21-7-10-23(26)11-8-21/h2-8,10-11,19-20,24H,9,12-18H2,1H3
InChIKeyWWDAJVIZBIWPCH-UHFFFAOYSA-N
MW406.55 g/mol
LogP5.03
Rot. Bonds8

About 4-[3-[2-(4-fluorophenyl)ethyl]-1,2,4-triazol-1-yl]-1-(3-phenylbutyl)piperidine

4-[3-[2-(4-fluorophenyl)ethyl]-1,2,4-triazol-1-yl]-1-(3-phenylbutyl)piperidine (PubChem CID 142004098) has the molecular formula C25H31FN4 and a molecular weight of 406.55 g/mol. Its IUPAC name is 4-[3-[2-(4-fluorophenyl)ethyl]-1,2,4-triazol-1-yl]-1-(3-phenylbutyl)piperidine.

Molecular Properties

Compound Name4-[3-[2-(4-fluorophenyl)ethyl]-1,2,4-triazol-1-yl]-1-(3-phenylbutyl)piperidine
PubChem CID142004098
Molecular FormulaC25H31FN4
Molecular Weight406.55 g/mol
Exact Mass406.25
IUPAC Name4-[3-[2-(4-fluorophenyl)ethyl]-1,2,4-triazol-1-yl]-1-(3-phenylbutyl)piperidine
SMILESCC(CCN1CCC(n2cnc(CCc3ccc(F)cc3)n2)CC1)c1ccccc1
InChIInChI=1S/C25H31FN4/c1-20(22-5-3-2-4-6-22)13-16-29-17-14-24(15-18-29)30-19-27-25(28-30)12-9-21-7-10-23(26)11-8-21/h2-8,10-11,19-20,24H,9,12-18H2,1H3
InChIKeyWWDAJVIZBIWPCH-UHFFFAOYSA-N
XLogP5.03
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.55
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(4-fluorophenyl)ethyl]-1,2,4-triazol-1-yl]-1-(3-phenylbutyl)piperidine?
The IUPAC name of 4-[3-[2-(4-fluorophenyl)ethyl]-1,2,4-triazol-1-yl]-1-(3-phenylbutyl)piperidine (CID 142004098) is 4-[3-[2-(4-fluorophenyl)ethyl]-1,2,4-triazol-1-yl]-1-(3-phenylbutyl)piperidine.
What is the SMILES notation for 4-[3-[2-(4-fluorophenyl)ethyl]-1,2,4-triazol-1-yl]-1-(3-phenylbutyl)piperidine?
The canonical SMILES for 4-[3-[2-(4-fluorophenyl)ethyl]-1,2,4-triazol-1-yl]-1-(3-phenylbutyl)piperidine is CC(CCN1CCC(n2cnc(CCc3ccc(F)cc3)n2)CC1)c1ccccc1.
What is the InChIKey of 4-[3-[2-(4-fluorophenyl)ethyl]-1,2,4-triazol-1-yl]-1-(3-phenylbutyl)piperidine?
The InChIKey is WWDAJVIZBIWPCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN4/c1-20(22-5-3-2-4-6-22)13-16-29-17-14-24(15-18-29)30-19-27-25(28-30)12-9-21-7-10-23(26)11-8-21/h2-8,10-11,19-20,24H,9,12-18H2,1H3.
What are the key properties of 4-[3-[2-(4-fluorophenyl)ethyl]-1,2,4-triazol-1-yl]-1-(3-phenylbutyl)piperidine?
4-[3-[2-(4-fluorophenyl)ethyl]-1,2,4-triazol-1-yl]-1-(3-phenylbutyl)piperidine has a molecular weight of 406.55 g/mol, XLogP of 5.03, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(4-fluorophenyl)ethyl]-1,2,4-triazol-1-yl]-1-(3-phenylbutyl)piperidine is sourced from PubChem (CID 142004098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).