7-(2-ethylpiperidin-1-yl)-2-[2-(4-fluorophenyl)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyrimidin-3-one

C20H22FN5O2 — CID 110278282

IUPAC7-(2-ethylpiperidin-1-yl)-2-[2-(4-fluorophenyl)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyrimidin-3-one
SMILESCCC1CCCCN1c1ccn2c(=O)n(CC(=O)c3ccc(F)cc3)nc2n1
InChIInChI=1S/C20H22FN5O2/c1-2-16-5-3-4-11-24(16)18-10-12-25-19(22-18)23-26(20(25)28)13-17(27)14-6-8-15(21)9-7-14/h6-10,12,16H,2-5,11,13H2,1H3
InChIKeyOPKCHLCMYSXXTE-UHFFFAOYSA-N
MW383.43 g/mol
LogP2.68
Rot. Bonds5

About 7-(2-ethylpiperidin-1-yl)-2-[2-(4-fluorophenyl)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyrimidin-3-one

7-(2-ethylpiperidin-1-yl)-2-[2-(4-fluorophenyl)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyrimidin-3-one (PubChem CID 110278282) has the molecular formula C20H22FN5O2 and a molecular weight of 383.43 g/mol. Its IUPAC name is 7-(2-ethylpiperidin-1-yl)-2-[2-(4-fluorophenyl)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyrimidin-3-one.

Molecular Properties

Compound Name7-(2-ethylpiperidin-1-yl)-2-[2-(4-fluorophenyl)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyrimidin-3-one
PubChem CID110278282
Molecular FormulaC20H22FN5O2
Molecular Weight383.43 g/mol
Exact Mass383.18
IUPAC Name7-(2-ethylpiperidin-1-yl)-2-[2-(4-fluorophenyl)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyrimidin-3-one
SMILESCCC1CCCCN1c1ccn2c(=O)n(CC(=O)c3ccc(F)cc3)nc2n1
InChIInChI=1S/C20H22FN5O2/c1-2-16-5-3-4-11-24(16)18-10-12-25-19(22-18)23-26(20(25)28)13-17(27)14-6-8-15(21)9-7-14/h6-10,12,16H,2-5,11,13H2,1H3
InChIKeyOPKCHLCMYSXXTE-UHFFFAOYSA-N
XLogP2.68
TPSA72.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-(2-ethylpiperidin-1-yl)-2-[2-(4-fluorophenyl)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyrimidin-3-one?
The IUPAC name of 7-(2-ethylpiperidin-1-yl)-2-[2-(4-fluorophenyl)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyrimidin-3-one (CID 110278282) is 7-(2-ethylpiperidin-1-yl)-2-[2-(4-fluorophenyl)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyrimidin-3-one.
What is the SMILES notation for 7-(2-ethylpiperidin-1-yl)-2-[2-(4-fluorophenyl)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyrimidin-3-one?
The canonical SMILES for 7-(2-ethylpiperidin-1-yl)-2-[2-(4-fluorophenyl)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyrimidin-3-one is CCC1CCCCN1c1ccn2c(=O)n(CC(=O)c3ccc(F)cc3)nc2n1.
What is the InChIKey of 7-(2-ethylpiperidin-1-yl)-2-[2-(4-fluorophenyl)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyrimidin-3-one?
The InChIKey is OPKCHLCMYSXXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O2/c1-2-16-5-3-4-11-24(16)18-10-12-25-19(22-18)23-26(20(25)28)13-17(27)14-6-8-15(21)9-7-14/h6-10,12,16H,2-5,11,13H2,1H3.
What are the key properties of 7-(2-ethylpiperidin-1-yl)-2-[2-(4-fluorophenyl)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyrimidin-3-one?
7-(2-ethylpiperidin-1-yl)-2-[2-(4-fluorophenyl)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyrimidin-3-one has a molecular weight of 383.43 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-ethylpiperidin-1-yl)-2-[2-(4-fluorophenyl)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyrimidin-3-one is sourced from PubChem (CID 110278282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).