5-[1-(4-fluorobenzoyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one

C18H23FN4O2 — CID 90541173

IUPAC5-[1-(4-fluorobenzoyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
SMILESCC(C)n1c(C2CCCN(C(=O)c3ccc(F)cc3)C2)nn(C)c1=O
InChIInChI=1S/C18H23FN4O2/c1-12(2)23-16(20-21(3)18(23)25)14-5-4-10-22(11-14)17(24)13-6-8-15(19)9-7-13/h6-9,12,14H,4-5,10-11H2,1-3H3
InChIKeyWVYYNEPZDFYYRR-UHFFFAOYSA-N
MW346.41 g/mol
LogP2.32
Rot. Bonds3

About 5-[1-(4-fluorobenzoyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one

5-[1-(4-fluorobenzoyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one (PubChem CID 90541173) has the molecular formula C18H23FN4O2 and a molecular weight of 346.41 g/mol. Its IUPAC name is 5-[1-(4-fluorobenzoyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[1-(4-fluorobenzoyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
PubChem CID90541173
Molecular FormulaC18H23FN4O2
Molecular Weight346.41 g/mol
Exact Mass346.18
IUPAC Name5-[1-(4-fluorobenzoyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
SMILESCC(C)n1c(C2CCCN(C(=O)c3ccc(F)cc3)C2)nn(C)c1=O
InChIInChI=1S/C18H23FN4O2/c1-12(2)23-16(20-21(3)18(23)25)14-5-4-10-22(11-14)17(24)13-6-8-15(19)9-7-13/h6-9,12,14H,4-5,10-11H2,1-3H3
InChIKeyWVYYNEPZDFYYRR-UHFFFAOYSA-N
XLogP2.32
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-[1-(4-fluorobenzoyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one with MolForge

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Related Compounds

2-methyl-5-[1-(3-methylbenzoyl)piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one
CID 90541151
2-methyl-5-[1-(1-methyltriazole-4-carbonyl)piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one
CID 90541316
5-[1-[(4-fluorophenyl)methylsulfonyl]piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
CID 121117810
2-methyl-5-[1-(2-phenylacetyl)piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one
CID 90541225
5-[1-(4-acetylphenyl)sulfonylpiperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
CID 121117794
N-benzhydryl-3-(1-methyl-5-oxo-4-propan-2-yl-1,2,4-triazol-3-yl)piperidine-1-carboxamide
CID 90541372
(4-fluorophenyl)-[3-(4-fluorophenyl)piperidin-1-yl]methanone
CID 70334763
2-methyl-5-[1-(2-phenoxypropanoyl)piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one
CID 90541211
2-methyl-4-propan-2-yl-5-[1-(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one
CID 90541104
(4-fluorophenyl)-(3-methylpiperidin-1-yl)methanone
CID 3113489
5-[1-(5-chloro-2-nitrobenzoyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
CID 90541193
5-[1-[2-(4-ethoxyphenoxy)acetyl]piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
CID 90541217

Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-fluorobenzoyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one?
The IUPAC name of 5-[1-(4-fluorobenzoyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one (CID 90541173) is 5-[1-(4-fluorobenzoyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[1-(4-fluorobenzoyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one?
The canonical SMILES for 5-[1-(4-fluorobenzoyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one is CC(C)n1c(C2CCCN(C(=O)c3ccc(F)cc3)C2)nn(C)c1=O.
What is the InChIKey of 5-[1-(4-fluorobenzoyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one?
The InChIKey is WVYYNEPZDFYYRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN4O2/c1-12(2)23-16(20-21(3)18(23)25)14-5-4-10-22(11-14)17(24)13-6-8-15(19)9-7-13/h6-9,12,14H,4-5,10-11H2,1-3H3.
What are the key properties of 5-[1-(4-fluorobenzoyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one?
5-[1-(4-fluorobenzoyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one has a molecular weight of 346.41 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-fluorobenzoyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one is sourced from PubChem (CID 90541173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).