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

C23H25FN4O3 — CID 91890612

IUPAC3-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-one
SMILESCOc1ccc(Cn2c(C3CCN(C(=O)Cc4ccc(F)cc4)CC3)n[nH]c2=O)cc1
InChIInChI=1S/C23H25FN4O3/c1-31-20-8-4-17(5-9-20)15-28-22(25-26-23(28)30)18-10-12-27(13-11-18)21(29)14-16-2-6-19(24)7-3-16/h2-9,18H,10-15H2,1H3,(H,26,30)
InChIKeyXKPBOVDGJLKLKW-UHFFFAOYSA-N
MW424.48 g/mol
LogP2.72
Rot. Bonds6

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

3-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-one (PubChem CID 91890612) has the molecular formula C23H25FN4O3 and a molecular weight of 424.48 g/mol. Its IUPAC name is 3-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-one
PubChem CID91890612
Molecular FormulaC23H25FN4O3
Molecular Weight424.48 g/mol
Exact Mass424.19
IUPAC Name3-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-one
SMILESCOc1ccc(Cn2c(C3CCN(C(=O)Cc4ccc(F)cc4)CC3)n[nH]c2=O)cc1
InChIInChI=1S/C23H25FN4O3/c1-31-20-8-4-17(5-9-20)15-28-22(25-26-23(28)30)18-10-12-27(13-11-18)21(29)14-16-2-6-19(24)7-3-16/h2-9,18H,10-15H2,1H3,(H,26,30)
InChIKeyXKPBOVDGJLKLKW-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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-one (CID 91890612) is 3-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-one is COc1ccc(Cn2c(C3CCN(C(=O)Cc4ccc(F)cc4)CC3)n[nH]c2=O)cc1.
What is the InChIKey of 3-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-one?
The InChIKey is XKPBOVDGJLKLKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O3/c1-31-20-8-4-17(5-9-20)15-28-22(25-26-23(28)30)18-10-12-27(13-11-18)21(29)14-16-2-6-19(24)7-3-16/h2-9,18H,10-15H2,1H3,(H,26,30).
What are the key properties of 3-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-one?
3-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-4-[(4-methoxyphenyl)methyl]-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 3-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 91890612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).