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

C22H23FN4O3 — CID 137299435

IUPAC5-[1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one
SMILESCOc1ccc(-n2nc(C3CCCN(C(=O)Cc4ccc(F)cc4)C3)[nH]c2=O)cc1
InChIInChI=1S/C22H23FN4O3/c1-30-19-10-8-18(9-11-19)27-22(29)24-21(25-27)16-3-2-12-26(14-16)20(28)13-15-4-6-17(23)7-5-15/h4-11,16H,2-3,12-14H2,1H3,(H,24,25,29)
InChIKeyGOLVIIZVPYFOFP-UHFFFAOYSA-N
MW410.45 g/mol
LogP2.66
Rot. Bonds5

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

5-[1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one (PubChem CID 137299435) has the molecular formula C22H23FN4O3 and a molecular weight of 410.45 g/mol. Its IUPAC name is 5-[1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one
PubChem CID137299435
Molecular FormulaC22H23FN4O3
Molecular Weight410.45 g/mol
Exact Mass410.18
IUPAC Name5-[1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one
SMILESCOc1ccc(-n2nc(C3CCCN(C(=O)Cc4ccc(F)cc4)C3)[nH]c2=O)cc1
InChIInChI=1S/C22H23FN4O3/c1-30-19-10-8-18(9-11-19)27-22(29)24-21(25-27)16-3-2-12-26(14-16)20(28)13-15-4-6-17(23)7-5-15/h4-11,16H,2-3,12-14H2,1H3,(H,24,25,29)
InChIKeyGOLVIIZVPYFOFP-UHFFFAOYSA-N
XLogP2.66
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 ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one?
The IUPAC name of 5-[1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one (CID 137299435) is 5-[1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one?
The canonical SMILES for 5-[1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one is COc1ccc(-n2nc(C3CCCN(C(=O)Cc4ccc(F)cc4)C3)[nH]c2=O)cc1.
What is the InChIKey of 5-[1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one?
The InChIKey is GOLVIIZVPYFOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O3/c1-30-19-10-8-18(9-11-19)27-22(29)24-21(25-27)16-3-2-12-26(14-16)20(28)13-15-4-6-17(23)7-5-15/h4-11,16H,2-3,12-14H2,1H3,(H,24,25,29).
What are the key properties of 5-[1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one?
5-[1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one has a molecular weight of 410.45 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 137299435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).