(6-ethoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-[1-methyl-4-[2-(trifluoromethyl)phenyl]piperidin-1-ium-1-yl]methanone

C22H24F3N4O2+ — CID 123623482

IUPAC(6-ethoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-[1-methyl-4-[2-(trifluoromethyl)phenyl]piperidin-1-ium-1-yl]methanone
SMILESCCOc1ccc2nnc(C(=O)[N+]3(C)CCC(c4ccccc4C(F)(F)F)CC3)n2c1
InChIInChI=1S/C22H24F3N4O2/c1-3-31-16-8-9-19-26-27-20(28(19)14-16)21(30)29(2)12-10-15(11-13-29)17-6-4-5-7-18(17)22(23,24)25/h4-9,14-15H,3,10-13H2,1-2H3/q+1
InChIKeyNWLQVWRKUJZFTK-UHFFFAOYSA-N
MW433.45 g/mol
LogP4.31
Rot. Bonds4

About (6-ethoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-[1-methyl-4-[2-(trifluoromethyl)phenyl]piperidin-1-ium-1-yl]methanone

(6-ethoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-[1-methyl-4-[2-(trifluoromethyl)phenyl]piperidin-1-ium-1-yl]methanone (PubChem CID 123623482) has the molecular formula C22H24F3N4O2+ and a molecular weight of 433.45 g/mol. Its IUPAC name is (6-ethoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-[1-methyl-4-[2-(trifluoromethyl)phenyl]piperidin-1-ium-1-yl]methanone.

Molecular Properties

Compound Name(6-ethoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-[1-methyl-4-[2-(trifluoromethyl)phenyl]piperidin-1-ium-1-yl]methanone
PubChem CID123623482
Molecular FormulaC22H24F3N4O2+
Molecular Weight433.45 g/mol
Exact Mass433.18
IUPAC Name(6-ethoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-[1-methyl-4-[2-(trifluoromethyl)phenyl]piperidin-1-ium-1-yl]methanone
SMILESCCOc1ccc2nnc(C(=O)[N+]3(C)CCC(c4ccccc4C(F)(F)F)CC3)n2c1
InChIInChI=1S/C22H24F3N4O2/c1-3-31-16-8-9-19-26-27-20(28(19)14-16)21(30)29(2)12-10-15(11-13-29)17-6-4-5-7-18(17)22(23,24)25/h4-9,14-15H,3,10-13H2,1-2H3/q+1
InChIKeyNWLQVWRKUJZFTK-UHFFFAOYSA-N
XLogP4.31
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.45
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(6-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone
CID 86303514
(6-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-[5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methanone
CID 123893369
3-[5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile
CID 123503004
N-methyl-3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxamide
CID 137358387
2-(2-methylphenyl)-1-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]ethanone
CID 159142820
7,8-dihydro-5H-[1,2,4]triazolo[4,3-c][1,3]oxazin-3-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;(6-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;methane;(6-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;tris((6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone);(7-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 159481976
methyl 2-[2-oxo-2-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]benzoate
CID 159388662
3-amino-N,N-dimethyl-2-[[4-[2-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]pyrrolidine-1-carboxamide
CID 146653737
[(1S,4R)-4-[(3-pentan-3-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
CID 137354725
ethyl 4-[(3,4-dimethylphenoxy)methyl]-3-methyl-2-oxo-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 46002943
3-[4-[5-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile
CID 118483422
ethyl (6S)-3-cyclopropyl-4-methyl-2-oxo-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 8651050

Frequently Asked Questions

What is the IUPAC name of (6-ethoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-[1-methyl-4-[2-(trifluoromethyl)phenyl]piperidin-1-ium-1-yl]methanone?
The IUPAC name of (6-ethoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-[1-methyl-4-[2-(trifluoromethyl)phenyl]piperidin-1-ium-1-yl]methanone (CID 123623482) is (6-ethoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-[1-methyl-4-[2-(trifluoromethyl)phenyl]piperidin-1-ium-1-yl]methanone.
What is the SMILES notation for (6-ethoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-[1-methyl-4-[2-(trifluoromethyl)phenyl]piperidin-1-ium-1-yl]methanone?
The canonical SMILES for (6-ethoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-[1-methyl-4-[2-(trifluoromethyl)phenyl]piperidin-1-ium-1-yl]methanone is CCOc1ccc2nnc(C(=O)[N+]3(C)CCC(c4ccccc4C(F)(F)F)CC3)n2c1.
What is the InChIKey of (6-ethoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-[1-methyl-4-[2-(trifluoromethyl)phenyl]piperidin-1-ium-1-yl]methanone?
The InChIKey is NWLQVWRKUJZFTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N4O2/c1-3-31-16-8-9-19-26-27-20(28(19)14-16)21(30)29(2)12-10-15(11-13-29)17-6-4-5-7-18(17)22(23,24)25/h4-9,14-15H,3,10-13H2,1-2H3/q+1.
What are the key properties of (6-ethoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-[1-methyl-4-[2-(trifluoromethyl)phenyl]piperidin-1-ium-1-yl]methanone?
(6-ethoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-[1-methyl-4-[2-(trifluoromethyl)phenyl]piperidin-1-ium-1-yl]methanone has a molecular weight of 433.45 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-ethoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-[1-methyl-4-[2-(trifluoromethyl)phenyl]piperidin-1-ium-1-yl]methanone is sourced from PubChem (CID 123623482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).