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

C22H23FN4O3 — CID 91890570

IUPAC4-[(4-fluorophenyl)methyl]-3-[1-(2-methoxybenzoyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
SMILESCOc1ccccc1C(=O)N1CCC(c2n[nH]c(=O)n2Cc2ccc(F)cc2)CC1
InChIInChI=1S/C22H23FN4O3/c1-30-19-5-3-2-4-18(19)21(28)26-12-10-16(11-13-26)20-24-25-22(29)27(20)14-15-6-8-17(23)9-7-15/h2-9,16H,10-14H2,1H3,(H,25,29)
InChIKeyBVTKNXCFGYVBGU-UHFFFAOYSA-N
MW410.45 g/mol
LogP2.79
Rot. Bonds5

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

4-[(4-fluorophenyl)methyl]-3-[1-(2-methoxybenzoyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one (PubChem CID 91890570) has the molecular formula C22H23FN4O3 and a molecular weight of 410.45 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)methyl]-3-[1-(2-methoxybenzoyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[(4-fluorophenyl)methyl]-3-[1-(2-methoxybenzoyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
PubChem CID91890570
Molecular FormulaC22H23FN4O3
Molecular Weight410.45 g/mol
Exact Mass410.18
IUPAC Name4-[(4-fluorophenyl)methyl]-3-[1-(2-methoxybenzoyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
SMILESCOc1ccccc1C(=O)N1CCC(c2n[nH]c(=O)n2Cc2ccc(F)cc2)CC1
InChIInChI=1S/C22H23FN4O3/c1-30-19-5-3-2-4-18(19)21(28)26-12-10-16(11-13-26)20-24-25-22(29)27(20)14-15-6-8-17(23)9-7-15/h2-9,16H,10-14H2,1H3,(H,25,29)
InChIKeyBVTKNXCFGYVBGU-UHFFFAOYSA-N
XLogP2.79
TPSA80.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)methyl]-3-[1-(2-methoxybenzoyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[(4-fluorophenyl)methyl]-3-[1-(2-methoxybenzoyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one (CID 91890570) is 4-[(4-fluorophenyl)methyl]-3-[1-(2-methoxybenzoyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[(4-fluorophenyl)methyl]-3-[1-(2-methoxybenzoyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[(4-fluorophenyl)methyl]-3-[1-(2-methoxybenzoyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one is COc1ccccc1C(=O)N1CCC(c2n[nH]c(=O)n2Cc2ccc(F)cc2)CC1.
What is the InChIKey of 4-[(4-fluorophenyl)methyl]-3-[1-(2-methoxybenzoyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one?
The InChIKey is BVTKNXCFGYVBGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O3/c1-30-19-5-3-2-4-18(19)21(28)26-12-10-16(11-13-26)20-24-25-22(29)27(20)14-15-6-8-17(23)9-7-15/h2-9,16H,10-14H2,1H3,(H,25,29).
What are the key properties of 4-[(4-fluorophenyl)methyl]-3-[1-(2-methoxybenzoyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one?
4-[(4-fluorophenyl)methyl]-3-[1-(2-methoxybenzoyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one has a molecular weight of 410.45 g/mol, XLogP of 2.79, 5 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-methoxybenzoyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 91890570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).