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

C20H18F2N4O2 — CID 137299337

IUPAC5-[1-(4-fluorobenzoyl)piperidin-4-yl]-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one
SMILESO=C(c1ccc(F)cc1)N1CCC(c2nn(-c3ccc(F)cc3)c(=O)[nH]2)CC1
InChIInChI=1S/C20H18F2N4O2/c21-15-3-1-14(2-4-15)19(27)25-11-9-13(10-12-25)18-23-20(28)26(24-18)17-7-5-16(22)6-8-17/h1-8,13H,9-12H2,(H,23,24,28)
InChIKeyMHXQUTKLNYHZSU-UHFFFAOYSA-N
MW384.39 g/mol
LogP2.86
Rot. Bonds3

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

5-[1-(4-fluorobenzoyl)piperidin-4-yl]-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one (PubChem CID 137299337) has the molecular formula C20H18F2N4O2 and a molecular weight of 384.39 g/mol. Its IUPAC name is 5-[1-(4-fluorobenzoyl)piperidin-4-yl]-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[1-(4-fluorobenzoyl)piperidin-4-yl]-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one
PubChem CID137299337
Molecular FormulaC20H18F2N4O2
Molecular Weight384.39 g/mol
Exact Mass384.14
IUPAC Name5-[1-(4-fluorobenzoyl)piperidin-4-yl]-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one
SMILESO=C(c1ccc(F)cc1)N1CCC(c2nn(-c3ccc(F)cc3)c(=O)[nH]2)CC1
InChIInChI=1S/C20H18F2N4O2/c21-15-3-1-14(2-4-15)19(27)25-11-9-13(10-12-25)18-23-20(28)26(24-18)17-7-5-16(22)6-8-17/h1-8,13H,9-12H2,(H,23,24,28)
InChIKeyMHXQUTKLNYHZSU-UHFFFAOYSA-N
XLogP2.86
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[1-(4-fluorobenzoyl)piperidin-4-yl]-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-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 5-[1-(4-fluorobenzoyl)piperidin-4-yl]-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one?
The IUPAC name of 5-[1-(4-fluorobenzoyl)piperidin-4-yl]-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one (CID 137299337) is 5-[1-(4-fluorobenzoyl)piperidin-4-yl]-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[1-(4-fluorobenzoyl)piperidin-4-yl]-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one?
The canonical SMILES for 5-[1-(4-fluorobenzoyl)piperidin-4-yl]-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one is O=C(c1ccc(F)cc1)N1CCC(c2nn(-c3ccc(F)cc3)c(=O)[nH]2)CC1.
What is the InChIKey of 5-[1-(4-fluorobenzoyl)piperidin-4-yl]-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one?
The InChIKey is MHXQUTKLNYHZSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N4O2/c21-15-3-1-14(2-4-15)19(27)25-11-9-13(10-12-25)18-23-20(28)26(24-18)17-7-5-16(22)6-8-17/h1-8,13H,9-12H2,(H,23,24,28).
What are the key properties of 5-[1-(4-fluorobenzoyl)piperidin-4-yl]-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one?
5-[1-(4-fluorobenzoyl)piperidin-4-yl]-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one has a molecular weight of 384.39 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-fluorobenzoyl)piperidin-4-yl]-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 137299337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).