5-[1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one

C22H23FN4O2 — CID 90540954

IUPAC5-[1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
SMILESCn1nc(C2CCCN(C(=O)Cc3ccc(F)cc3)C2)n(-c2ccccc2)c1=O
InChIInChI=1S/C22H23FN4O2/c1-25-22(29)27(19-7-3-2-4-8-19)21(24-25)17-6-5-13-26(15-17)20(28)14-16-9-11-18(23)12-10-16/h2-4,7-12,17H,5-6,13-15H2,1H3
InChIKeyLIRTUCITVKOFCJ-UHFFFAOYSA-N
MW394.45 g/mol
LogP2.66
Rot. Bonds4

About 5-[1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one

5-[1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one (PubChem CID 90540954) has the molecular formula C22H23FN4O2 and a molecular weight of 394.45 g/mol. Its IUPAC name is 5-[1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
PubChem CID90540954
Molecular FormulaC22H23FN4O2
Molecular Weight394.45 g/mol
Exact Mass394.18
IUPAC Name5-[1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
SMILESCn1nc(C2CCCN(C(=O)Cc3ccc(F)cc3)C2)n(-c2ccccc2)c1=O
InChIInChI=1S/C22H23FN4O2/c1-25-22(29)27(19-7-3-2-4-8-19)21(24-25)17-6-5-13-26(15-17)20(28)14-16-9-11-18(23)12-10-16/h2-4,7-12,17H,5-6,13-15H2,1H3
InChIKeyLIRTUCITVKOFCJ-UHFFFAOYSA-N
XLogP2.66
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one?
The IUPAC name of 5-[1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one (CID 90540954) is 5-[1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one?
The canonical SMILES for 5-[1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one is Cn1nc(C2CCCN(C(=O)Cc3ccc(F)cc3)C2)n(-c2ccccc2)c1=O.
What is the InChIKey of 5-[1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one?
The InChIKey is LIRTUCITVKOFCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O2/c1-25-22(29)27(19-7-3-2-4-8-19)21(24-25)17-6-5-13-26(15-17)20(28)14-16-9-11-18(23)12-10-16/h2-4,7-12,17H,5-6,13-15H2,1H3.
What are the key properties of 5-[1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one?
5-[1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one has a molecular weight of 394.45 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one is sourced from PubChem (CID 90540954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).