4-[3-[(4-fluorophenyl)methyl]-1,2,4-triazol-1-yl]-1-(3-phenylbutyl)piperidine;4-methoxybutan-2-one

C29H39FN4O2 — CID 142003947

IUPAC4-[3-[(4-fluorophenyl)methyl]-1,2,4-triazol-1-yl]-1-(3-phenylbutyl)piperidine;4-methoxybutan-2-one
SMILESCC(CCN1CCC(n2cnc(Cc3ccc(F)cc3)n2)CC1)c1ccccc1.COCCC(C)=O
InChIInChI=1S/C24H29FN4.C5H10O2/c1-19(21-5-3-2-4-6-21)11-14-28-15-12-23(13-16-28)29-18-26-24(27-29)17-20-7-9-22(25)10-8-20;1-5(6)3-4-7-2/h2-10,18-19,23H,11-17H2,1H3;3-4H2,1-2H3
InChIKeyLNQIFKHNECHVDX-UHFFFAOYSA-N
MW494.66 g/mol
LogP5.45
Rot. Bonds10

About 4-[3-[(4-fluorophenyl)methyl]-1,2,4-triazol-1-yl]-1-(3-phenylbutyl)piperidine;4-methoxybutan-2-one

4-[3-[(4-fluorophenyl)methyl]-1,2,4-triazol-1-yl]-1-(3-phenylbutyl)piperidine;4-methoxybutan-2-one (PubChem CID 142003947) has the molecular formula C29H39FN4O2 and a molecular weight of 494.66 g/mol. Its IUPAC name is 4-[3-[(4-fluorophenyl)methyl]-1,2,4-triazol-1-yl]-1-(3-phenylbutyl)piperidine;4-methoxybutan-2-one.

Molecular Properties

Compound Name4-[3-[(4-fluorophenyl)methyl]-1,2,4-triazol-1-yl]-1-(3-phenylbutyl)piperidine;4-methoxybutan-2-one
PubChem CID142003947
Molecular FormulaC29H39FN4O2
Molecular Weight494.66 g/mol
Exact Mass494.31
IUPAC Name4-[3-[(4-fluorophenyl)methyl]-1,2,4-triazol-1-yl]-1-(3-phenylbutyl)piperidine;4-methoxybutan-2-one
SMILESCC(CCN1CCC(n2cnc(Cc3ccc(F)cc3)n2)CC1)c1ccccc1.COCCC(C)=O
InChIInChI=1S/C24H29FN4.C5H10O2/c1-19(21-5-3-2-4-6-21)11-14-28-15-12-23(13-16-28)29-18-26-24(27-29)17-20-7-9-22(25)10-8-20;1-5(6)3-4-7-2/h2-10,18-19,23H,11-17H2,1H3;3-4H2,1-2H3
InChIKeyLNQIFKHNECHVDX-UHFFFAOYSA-N
XLogP5.45
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.66
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[3-[(4-fluorophenyl)methyl]-1,2,4-triazol-1-yl]-1-(3-phenylbutyl)piperidine;4-methoxybutan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4-fluorophenyl)methyl]-1,2,4-triazol-1-yl]-1-(3-phenylbutyl)piperidine;4-methoxybutan-2-one?
The IUPAC name of 4-[3-[(4-fluorophenyl)methyl]-1,2,4-triazol-1-yl]-1-(3-phenylbutyl)piperidine;4-methoxybutan-2-one (CID 142003947) is 4-[3-[(4-fluorophenyl)methyl]-1,2,4-triazol-1-yl]-1-(3-phenylbutyl)piperidine;4-methoxybutan-2-one.
What is the SMILES notation for 4-[3-[(4-fluorophenyl)methyl]-1,2,4-triazol-1-yl]-1-(3-phenylbutyl)piperidine;4-methoxybutan-2-one?
The canonical SMILES for 4-[3-[(4-fluorophenyl)methyl]-1,2,4-triazol-1-yl]-1-(3-phenylbutyl)piperidine;4-methoxybutan-2-one is CC(CCN1CCC(n2cnc(Cc3ccc(F)cc3)n2)CC1)c1ccccc1.COCCC(C)=O.
What is the InChIKey of 4-[3-[(4-fluorophenyl)methyl]-1,2,4-triazol-1-yl]-1-(3-phenylbutyl)piperidine;4-methoxybutan-2-one?
The InChIKey is LNQIFKHNECHVDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN4.C5H10O2/c1-19(21-5-3-2-4-6-21)11-14-28-15-12-23(13-16-28)29-18-26-24(27-29)17-20-7-9-22(25)10-8-20;1-5(6)3-4-7-2/h2-10,18-19,23H,11-17H2,1H3;3-4H2,1-2H3.
What are the key properties of 4-[3-[(4-fluorophenyl)methyl]-1,2,4-triazol-1-yl]-1-(3-phenylbutyl)piperidine;4-methoxybutan-2-one?
4-[3-[(4-fluorophenyl)methyl]-1,2,4-triazol-1-yl]-1-(3-phenylbutyl)piperidine;4-methoxybutan-2-one has a molecular weight of 494.66 g/mol, XLogP of 5.45, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(4-fluorophenyl)methyl]-1,2,4-triazol-1-yl]-1-(3-phenylbutyl)piperidine;4-methoxybutan-2-one is sourced from PubChem (CID 142003947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).