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

C22H23FN4O2 — CID 90540954

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 Name: 5-[1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
• PubChem CID: 90540954
• Molecular Formula: C22H23FN4O2
• Molecular Weight: 394.45 g/mol
• Exact Mass: 394.18
• IUPAC Name: 5-[1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
• SMILES: Cn1nc(C2CCCN(C(=O)Cc3ccc(F)cc3)C2)n(-c2ccccc2)c1=O
• InChI: 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
• InChIKey: LIRTUCITVKOFCJ-UHFFFAOYSA-N
• XLogP: 2.66
• TPSA: 60.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.45
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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).