2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl 1-[2-(4-fluorophenyl)acetyl]piperidine-3-carboxylate

C22H23FN4O4 — CID 86826458

IUPAC2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl 1-[2-(4-fluorophenyl)acetyl]piperidine-3-carboxylate
SMILESO=C(OCCn1nc2ccccn2c1=O)C1CCCN(C(=O)Cc2ccc(F)cc2)C1
InChIInChI=1S/C22H23FN4O4/c23-18-8-6-16(7-9-18)14-20(28)25-10-3-4-17(15-25)21(29)31-13-12-27-22(30)26-11-2-1-5-19(26)24-27/h1-2,5-9,11,17H,3-4,10,12-15H2
InChIKeyMUNNEPSVYXLQDP-UHFFFAOYSA-N
MW426.45 g/mol
LogP1.66
Rot. Bonds6

About 2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl 1-[2-(4-fluorophenyl)acetyl]piperidine-3-carboxylate

2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl 1-[2-(4-fluorophenyl)acetyl]piperidine-3-carboxylate (PubChem CID 86826458) has the molecular formula C22H23FN4O4 and a molecular weight of 426.45 g/mol. Its IUPAC name is 2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl 1-[2-(4-fluorophenyl)acetyl]piperidine-3-carboxylate.

Molecular Properties

Compound Name2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl 1-[2-(4-fluorophenyl)acetyl]piperidine-3-carboxylate
PubChem CID86826458
Molecular FormulaC22H23FN4O4
Molecular Weight426.45 g/mol
Exact Mass426.17
IUPAC Name2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl 1-[2-(4-fluorophenyl)acetyl]piperidine-3-carboxylate
SMILESO=C(OCCn1nc2ccccn2c1=O)C1CCCN(C(=O)Cc2ccc(F)cc2)C1
InChIInChI=1S/C22H23FN4O4/c23-18-8-6-16(7-9-18)14-20(28)25-10-3-4-17(15-25)21(29)31-13-12-27-22(30)26-11-2-1-5-19(26)24-27/h1-2,5-9,11,17H,3-4,10,12-15H2
InChIKeyMUNNEPSVYXLQDP-UHFFFAOYSA-N
XLogP1.66
TPSA85.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-[3-(methylamino)piperidin-1-yl]-3-oxopropyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 119487995
2-[3-oxo-3-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 95765291
1H-indazol-6-ylmethyl (3R)-1-[2-(4-fluorophenyl)acetyl]piperidine-3-carboxylate
CID 96524544
(3S)-N,N-diethyl-1-[2-(4-fluorophenyl)acetyl]piperidine-3-carboxamide
CID 94028091
5-[1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 90540954
1-[1-[2-(4-fluorophenyl)acetyl]piperidine-3-carbonyl]piperidin-4-one
CID 127769925
ethyl 1-[2-(4-methylphenyl)acetyl]piperidine-3-carboxylate
CID 2940373
N',1-bis[2-(4-fluorophenyl)acetyl]piperidine-3-carbohydrazide
CID 55738620
2-(4-fluorophenyl)-1-[3-(3-hydroxypiperidine-1-carbonyl)piperidin-1-yl]ethanone
CID 110893860
ethyl 1-[3-(2-methylimidazo[1,2-a]pyridin-3-yl)propanoyl]piperidine-3-carboxylate
CID 84565211
2-(4-fluorophenyl)-1-(3-methylpiperidin-1-yl)ethanone
CID 2915380
(3R)-1-[2-(4-fluorophenyl)acetyl]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 94168679

Frequently Asked Questions

What is the IUPAC name of 2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl 1-[2-(4-fluorophenyl)acetyl]piperidine-3-carboxylate?
The IUPAC name of 2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl 1-[2-(4-fluorophenyl)acetyl]piperidine-3-carboxylate (CID 86826458) is 2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl 1-[2-(4-fluorophenyl)acetyl]piperidine-3-carboxylate.
What is the SMILES notation for 2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl 1-[2-(4-fluorophenyl)acetyl]piperidine-3-carboxylate?
The canonical SMILES for 2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl 1-[2-(4-fluorophenyl)acetyl]piperidine-3-carboxylate is O=C(OCCn1nc2ccccn2c1=O)C1CCCN(C(=O)Cc2ccc(F)cc2)C1.
What is the InChIKey of 2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl 1-[2-(4-fluorophenyl)acetyl]piperidine-3-carboxylate?
The InChIKey is MUNNEPSVYXLQDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O4/c23-18-8-6-16(7-9-18)14-20(28)25-10-3-4-17(15-25)21(29)31-13-12-27-22(30)26-11-2-1-5-19(26)24-27/h1-2,5-9,11,17H,3-4,10,12-15H2.
What are the key properties of 2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl 1-[2-(4-fluorophenyl)acetyl]piperidine-3-carboxylate?
2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl 1-[2-(4-fluorophenyl)acetyl]piperidine-3-carboxylate has a molecular weight of 426.45 g/mol, XLogP of 1.66, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl 1-[2-(4-fluorophenyl)acetyl]piperidine-3-carboxylate is sourced from PubChem (CID 86826458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).