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

C23H25FN4O2 — CID 91890574

IUPAC4-[(4-fluorophenyl)methyl]-3-[1-[2-(4-methylphenyl)acetyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one
SMILESCc1ccc(CC(=O)N2CCC(c3n[nH]c(=O)n3Cc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C23H25FN4O2/c1-16-2-4-17(5-3-16)14-21(29)27-12-10-19(11-13-27)22-25-26-23(30)28(22)15-18-6-8-20(24)9-7-18/h2-9,19H,10-15H2,1H3,(H,26,30)
InChIKeyXVARKNYIXHENQJ-UHFFFAOYSA-N
MW408.48 g/mol
LogP3.02
Rot. Bonds5

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

4-[(4-fluorophenyl)methyl]-3-[1-[2-(4-methylphenyl)acetyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one (PubChem CID 91890574) has the molecular formula C23H25FN4O2 and a molecular weight of 408.48 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)methyl]-3-[1-[2-(4-methylphenyl)acetyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[(4-fluorophenyl)methyl]-3-[1-[2-(4-methylphenyl)acetyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one
PubChem CID91890574
Molecular FormulaC23H25FN4O2
Molecular Weight408.48 g/mol
Exact Mass408.20
IUPAC Name4-[(4-fluorophenyl)methyl]-3-[1-[2-(4-methylphenyl)acetyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one
SMILESCc1ccc(CC(=O)N2CCC(c3n[nH]c(=O)n3Cc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C23H25FN4O2/c1-16-2-4-17(5-3-16)14-21(29)27-12-10-19(11-13-27)22-25-26-23(30)28(22)15-18-6-8-20(24)9-7-18/h2-9,19H,10-15H2,1H3,(H,26,30)
InChIKeyXVARKNYIXHENQJ-UHFFFAOYSA-N
XLogP3.02
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(4-fluorophenyl)methyl]-3-[1-[2-(4-methylphenyl)acetyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one with MolForge

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Related Compounds

3-[1-(3,5-dimethylbenzoyl)piperidin-4-yl]-4-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one
CID 91906942
4-[(4-fluorophenyl)methyl]-3-[1-[2-(3-methoxyphenyl)acetyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 91890592
4-[(4-fluorophenyl)methyl]-3-[1-[3-(2-methoxyphenyl)propanoyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 91890579
4-[(4-methoxyphenyl)methyl]-3-[1-[2-(3-methylphenyl)acetyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 91890615
3-[1-[2-(4-chlorophenoxy)acetyl]piperidin-4-yl]-4-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one
CID 91810146
4-[(4-fluorophenyl)methyl]-3-piperidin-4-yl-1H-1,2,4-triazol-5-one;hydrochloride
CID 171321086
4-benzyl-3-[1-(2-pyridin-3-ylacetyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 56877479
4-ethyl-3-[1-[2-(4-methylsulfonylphenyl)acetyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 56722850
3-[1-(4-butoxybenzoyl)piperidin-4-yl]-4-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-5-one
CID 91890551
4-[(4-methoxyphenyl)methyl]-3-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 91890597
1-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]-2-(4-methylphenyl)ethanone
CID 113087417
4-benzyl-3-[1-(4-methyl-1,3-oxazole-5-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 56870441

Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)methyl]-3-[1-[2-(4-methylphenyl)acetyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[(4-fluorophenyl)methyl]-3-[1-[2-(4-methylphenyl)acetyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one (CID 91890574) is 4-[(4-fluorophenyl)methyl]-3-[1-[2-(4-methylphenyl)acetyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[(4-fluorophenyl)methyl]-3-[1-[2-(4-methylphenyl)acetyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[(4-fluorophenyl)methyl]-3-[1-[2-(4-methylphenyl)acetyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one is Cc1ccc(CC(=O)N2CCC(c3n[nH]c(=O)n3Cc3ccc(F)cc3)CC2)cc1.
What is the InChIKey of 4-[(4-fluorophenyl)methyl]-3-[1-[2-(4-methylphenyl)acetyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one?
The InChIKey is XVARKNYIXHENQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O2/c1-16-2-4-17(5-3-16)14-21(29)27-12-10-19(11-13-27)22-25-26-23(30)28(22)15-18-6-8-20(24)9-7-18/h2-9,19H,10-15H2,1H3,(H,26,30).
What are the key properties of 4-[(4-fluorophenyl)methyl]-3-[1-[2-(4-methylphenyl)acetyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one?
4-[(4-fluorophenyl)methyl]-3-[1-[2-(4-methylphenyl)acetyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one has a molecular weight of 408.48 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)methyl]-3-[1-[2-(4-methylphenyl)acetyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 91890574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).