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

C21H21FN4O3 — CID 137299537

IUPAC5-[1-(2-fluorobenzoyl)piperidin-3-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one
SMILESCOc1ccc(-n2nc(C3CCCN(C(=O)c4ccccc4F)C3)[nH]c2=O)cc1
InChIInChI=1S/C21H21FN4O3/c1-29-16-10-8-15(9-11-16)26-21(28)23-19(24-26)14-5-4-12-25(13-14)20(27)17-6-2-3-7-18(17)22/h2-3,6-11,14H,4-5,12-13H2,1H3,(H,23,24,28)
InChIKeyHQEFYGNAWINGCA-UHFFFAOYSA-N
MW396.42 g/mol
LogP2.73
Rot. Bonds4

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

5-[1-(2-fluorobenzoyl)piperidin-3-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one (PubChem CID 137299537) has the molecular formula C21H21FN4O3 and a molecular weight of 396.42 g/mol. Its IUPAC name is 5-[1-(2-fluorobenzoyl)piperidin-3-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[1-(2-fluorobenzoyl)piperidin-3-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one
PubChem CID137299537
Molecular FormulaC21H21FN4O3
Molecular Weight396.42 g/mol
Exact Mass396.16
IUPAC Name5-[1-(2-fluorobenzoyl)piperidin-3-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one
SMILESCOc1ccc(-n2nc(C3CCCN(C(=O)c4ccccc4F)C3)[nH]c2=O)cc1
InChIInChI=1S/C21H21FN4O3/c1-29-16-10-8-15(9-11-16)26-21(28)23-19(24-26)14-5-4-12-25(13-14)20(27)17-6-2-3-7-18(17)22/h2-3,6-11,14H,4-5,12-13H2,1H3,(H,23,24,28)
InChIKeyHQEFYGNAWINGCA-UHFFFAOYSA-N
XLogP2.73
TPSA80.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(2-fluorobenzoyl)piperidin-3-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one?
The IUPAC name of 5-[1-(2-fluorobenzoyl)piperidin-3-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one (CID 137299537) is 5-[1-(2-fluorobenzoyl)piperidin-3-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[1-(2-fluorobenzoyl)piperidin-3-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one?
The canonical SMILES for 5-[1-(2-fluorobenzoyl)piperidin-3-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one is COc1ccc(-n2nc(C3CCCN(C(=O)c4ccccc4F)C3)[nH]c2=O)cc1.
What is the InChIKey of 5-[1-(2-fluorobenzoyl)piperidin-3-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one?
The InChIKey is HQEFYGNAWINGCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O3/c1-29-16-10-8-15(9-11-16)26-21(28)23-19(24-26)14-5-4-12-25(13-14)20(27)17-6-2-3-7-18(17)22/h2-3,6-11,14H,4-5,12-13H2,1H3,(H,23,24,28).
What are the key properties of 5-[1-(2-fluorobenzoyl)piperidin-3-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one?
5-[1-(2-fluorobenzoyl)piperidin-3-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one has a molecular weight of 396.42 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2-fluorobenzoyl)piperidin-3-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 137299537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).