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

C24H27FN4O3 — CID 91890579

IUPAC4-[(4-fluorophenyl)methyl]-3-[1-[3-(2-methoxyphenyl)propanoyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one
SMILESCOc1ccccc1CCC(=O)N1CCC(c2n[nH]c(=O)n2Cc2ccc(F)cc2)CC1
InChIInChI=1S/C24H27FN4O3/c1-32-21-5-3-2-4-18(21)8-11-22(30)28-14-12-19(13-15-28)23-26-27-24(31)29(23)16-17-6-9-20(25)10-7-17/h2-7,9-10,19H,8,11-16H2,1H3,(H,27,31)
InChIKeyLJAUTAOQNUZRAV-UHFFFAOYSA-N
MW438.50 g/mol
LogP3.11
Rot. Bonds7

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

4-[(4-fluorophenyl)methyl]-3-[1-[3-(2-methoxyphenyl)propanoyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one (PubChem CID 91890579) has the molecular formula C24H27FN4O3 and a molecular weight of 438.50 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)methyl]-3-[1-[3-(2-methoxyphenyl)propanoyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[(4-fluorophenyl)methyl]-3-[1-[3-(2-methoxyphenyl)propanoyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one
PubChem CID91890579
Molecular FormulaC24H27FN4O3
Molecular Weight438.50 g/mol
Exact Mass438.21
IUPAC Name4-[(4-fluorophenyl)methyl]-3-[1-[3-(2-methoxyphenyl)propanoyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one
SMILESCOc1ccccc1CCC(=O)N1CCC(c2n[nH]c(=O)n2Cc2ccc(F)cc2)CC1
InChIInChI=1S/C24H27FN4O3/c1-32-21-5-3-2-4-18(21)8-11-22(30)28-14-12-19(13-15-28)23-26-27-24(31)29(23)16-17-6-9-20(25)10-7-17/h2-7,9-10,19H,8,11-16H2,1H3,(H,27,31)
InChIKeyLJAUTAOQNUZRAV-UHFFFAOYSA-N
XLogP3.11
TPSA80.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.50
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-[2-(4-methylphenyl)acetyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 91890574
4-ethyl-3-[1-[3-(4-methoxyphenyl)propanoyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 136515190
4-ethyl-5-[1-[3-(2-methoxyphenyl)propanoyl]piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one
CID 56754576
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-(2-thiophen-2-ylacetyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 91890597
4-[(4-methoxyphenyl)methyl]-3-[1-[2-(3-methylphenyl)acetyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 91890615
N-[2-(4-fluorophenyl)-1-[1-[3-(2-methoxyphenyl)propanoyl]piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide
CID 45179660
N-[(1S)-2-(4-fluorophenyl)-1-[1-[3-(2-methoxyphenyl)propanoyl]piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide
CID 42460409
3-(2-fluoro-3-methoxyphenyl)-1-[4-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]propan-1-one
CID 138997632
4-[(4-methoxyphenyl)methyl]-3-[1-(2-phenylbutanoyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 91890620
4-benzyl-3-[1-(2-pyridin-3-ylacetyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 56877479

Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)methyl]-3-[1-[3-(2-methoxyphenyl)propanoyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[(4-fluorophenyl)methyl]-3-[1-[3-(2-methoxyphenyl)propanoyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one (CID 91890579) is 4-[(4-fluorophenyl)methyl]-3-[1-[3-(2-methoxyphenyl)propanoyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[(4-fluorophenyl)methyl]-3-[1-[3-(2-methoxyphenyl)propanoyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[(4-fluorophenyl)methyl]-3-[1-[3-(2-methoxyphenyl)propanoyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one is COc1ccccc1CCC(=O)N1CCC(c2n[nH]c(=O)n2Cc2ccc(F)cc2)CC1.
What is the InChIKey of 4-[(4-fluorophenyl)methyl]-3-[1-[3-(2-methoxyphenyl)propanoyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one?
The InChIKey is LJAUTAOQNUZRAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O3/c1-32-21-5-3-2-4-18(21)8-11-22(30)28-14-12-19(13-15-28)23-26-27-24(31)29(23)16-17-6-9-20(25)10-7-17/h2-7,9-10,19H,8,11-16H2,1H3,(H,27,31).
What are the key properties of 4-[(4-fluorophenyl)methyl]-3-[1-[3-(2-methoxyphenyl)propanoyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one?
4-[(4-fluorophenyl)methyl]-3-[1-[3-(2-methoxyphenyl)propanoyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one has a molecular weight of 438.50 g/mol, XLogP of 3.11, 7 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-[3-(2-methoxyphenyl)propanoyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 91890579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).