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

C23H25FN4O3 — CID 91890592

IUPAC4-[(4-fluorophenyl)methyl]-3-[1-[2-(3-methoxyphenyl)acetyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one
SMILESCOc1cccc(CC(=O)N2CCC(c3n[nH]c(=O)n3Cc3ccc(F)cc3)CC2)c1
InChIInChI=1S/C23H25FN4O3/c1-31-20-4-2-3-17(13-20)14-21(29)27-11-9-18(10-12-27)22-25-26-23(30)28(22)15-16-5-7-19(24)8-6-16/h2-8,13,18H,9-12,14-15H2,1H3,(H,26,30)
InChIKeyHBTWXCLLMSIERV-UHFFFAOYSA-N
MW424.48 g/mol
LogP2.72
Rot. Bonds6

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

4-[(4-fluorophenyl)methyl]-3-[1-[2-(3-methoxyphenyl)acetyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one (PubChem CID 91890592) has the molecular formula C23H25FN4O3 and a molecular weight of 424.48 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)methyl]-3-[1-[2-(3-methoxyphenyl)acetyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[(4-fluorophenyl)methyl]-3-[1-[2-(3-methoxyphenyl)acetyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one
PubChem CID91890592
Molecular FormulaC23H25FN4O3
Molecular Weight424.48 g/mol
Exact Mass424.19
IUPAC Name4-[(4-fluorophenyl)methyl]-3-[1-[2-(3-methoxyphenyl)acetyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one
SMILESCOc1cccc(CC(=O)N2CCC(c3n[nH]c(=O)n3Cc3ccc(F)cc3)CC2)c1
InChIInChI=1S/C23H25FN4O3/c1-31-20-4-2-3-17(13-20)14-21(29)27-11-9-18(10-12-27)22-25-26-23(30)28(22)15-16-5-7-19(24)8-6-16/h2-8,13,18H,9-12,14-15H2,1H3,(H,26,30)
InChIKeyHBTWXCLLMSIERV-UHFFFAOYSA-N
XLogP2.72
TPSA80.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(4-fluorophenyl)methyl]-3-[1-[2-(3-methoxyphenyl)acetyl]piperidin-4-yl]-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

Related Compounds

4-[(4-methoxyphenyl)methyl]-3-[1-[2-(3-methylphenyl)acetyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 91890615
4-[(4-fluorophenyl)methyl]-3-[1-[2-(4-methylphenyl)acetyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 91890574
4-[(4-methoxyphenyl)methyl]-3-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 91890597
4-benzyl-3-[1-(2-pyridin-3-ylacetyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 56877479
3-[1-(3,5-dimethylbenzoyl)piperidin-4-yl]-4-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one
CID 91906942
4-[(4-methoxyphenyl)methyl]-3-[1-(thiophene-3-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 91809898
1-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 48868563
1-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 70758401
1-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 38388248
4-[(4-methoxyphenyl)methyl]-3-[1-(2-phenylbutanoyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 91890620
N-(2-fluorophenyl)-5-[1-[2-(3-methoxyphenyl)acetyl]piperidin-4-yl]-1H-pyrazole-3-carboxamide
CID 91628916
4-[(4-fluorophenyl)methyl]-3-piperidin-4-yl-1H-1,2,4-triazol-5-one;hydrochloride
CID 171321086

Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)methyl]-3-[1-[2-(3-methoxyphenyl)acetyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[(4-fluorophenyl)methyl]-3-[1-[2-(3-methoxyphenyl)acetyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one (CID 91890592) is 4-[(4-fluorophenyl)methyl]-3-[1-[2-(3-methoxyphenyl)acetyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[(4-fluorophenyl)methyl]-3-[1-[2-(3-methoxyphenyl)acetyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[(4-fluorophenyl)methyl]-3-[1-[2-(3-methoxyphenyl)acetyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one is COc1cccc(CC(=O)N2CCC(c3n[nH]c(=O)n3Cc3ccc(F)cc3)CC2)c1.
What is the InChIKey of 4-[(4-fluorophenyl)methyl]-3-[1-[2-(3-methoxyphenyl)acetyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one?
The InChIKey is HBTWXCLLMSIERV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O3/c1-31-20-4-2-3-17(13-20)14-21(29)27-11-9-18(10-12-27)22-25-26-23(30)28(22)15-16-5-7-19(24)8-6-16/h2-8,13,18H,9-12,14-15H2,1H3,(H,26,30).
What are the key properties of 4-[(4-fluorophenyl)methyl]-3-[1-[2-(3-methoxyphenyl)acetyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one?
4-[(4-fluorophenyl)methyl]-3-[1-[2-(3-methoxyphenyl)acetyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one has a molecular weight of 424.48 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)methyl]-3-[1-[2-(3-methoxyphenyl)acetyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 91890592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).