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

C22H22ClFN4O2 — CID 91810074

IUPAC3-[1-[2-(4-chlorophenyl)acetyl]piperidin-4-yl]-4-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one
SMILESO=C(Cc1ccc(Cl)cc1)N1CCC(c2n[nH]c(=O)n2Cc2ccc(F)cc2)CC1
InChIInChI=1S/C22H22ClFN4O2/c23-18-5-1-15(2-6-18)13-20(29)27-11-9-17(10-12-27)21-25-26-22(30)28(21)14-16-3-7-19(24)8-4-16/h1-8,17H,9-14H2,(H,26,30)
InChIKeyNBNWXEUNDDOUJY-UHFFFAOYSA-N
MW428.90 g/mol
LogP3.36
Rot. Bonds5

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

3-[1-[2-(4-chlorophenyl)acetyl]piperidin-4-yl]-4-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one (PubChem CID 91810074) has the molecular formula C22H22ClFN4O2 and a molecular weight of 428.90 g/mol. Its IUPAC name is 3-[1-[2-(4-chlorophenyl)acetyl]piperidin-4-yl]-4-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[1-[2-(4-chlorophenyl)acetyl]piperidin-4-yl]-4-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one
PubChem CID91810074
Molecular FormulaC22H22ClFN4O2
Molecular Weight428.90 g/mol
Exact Mass428.14
IUPAC Name3-[1-[2-(4-chlorophenyl)acetyl]piperidin-4-yl]-4-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one
SMILESO=C(Cc1ccc(Cl)cc1)N1CCC(c2n[nH]c(=O)n2Cc2ccc(F)cc2)CC1
InChIInChI=1S/C22H22ClFN4O2/c23-18-5-1-15(2-6-18)13-20(29)27-11-9-17(10-12-27)21-25-26-22(30)28(21)14-16-3-7-19(24)8-4-16/h1-8,17H,9-14H2,(H,26,30)
InChIKeyNBNWXEUNDDOUJY-UHFFFAOYSA-N
XLogP3.36
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.90
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[1-[2-(4-chlorophenyl)acetyl]piperidin-4-yl]-4-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-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 3-[1-[2-(4-chlorophenyl)acetyl]piperidin-4-yl]-4-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[1-[2-(4-chlorophenyl)acetyl]piperidin-4-yl]-4-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one (CID 91810074) is 3-[1-[2-(4-chlorophenyl)acetyl]piperidin-4-yl]-4-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[1-[2-(4-chlorophenyl)acetyl]piperidin-4-yl]-4-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[1-[2-(4-chlorophenyl)acetyl]piperidin-4-yl]-4-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one is O=C(Cc1ccc(Cl)cc1)N1CCC(c2n[nH]c(=O)n2Cc2ccc(F)cc2)CC1.
What is the InChIKey of 3-[1-[2-(4-chlorophenyl)acetyl]piperidin-4-yl]-4-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one?
The InChIKey is NBNWXEUNDDOUJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN4O2/c23-18-5-1-15(2-6-18)13-20(29)27-11-9-17(10-12-27)21-25-26-22(30)28(21)14-16-3-7-19(24)8-4-16/h1-8,17H,9-14H2,(H,26,30).
What are the key properties of 3-[1-[2-(4-chlorophenyl)acetyl]piperidin-4-yl]-4-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one?
3-[1-[2-(4-chlorophenyl)acetyl]piperidin-4-yl]-4-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one has a molecular weight of 428.90 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(4-chlorophenyl)acetyl]piperidin-4-yl]-4-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 91810074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).