[2-(2-ethoxyanilino)-2-oxoethyl] 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate

C22H23F3N6O4 — CID 46673945

IUPAC[2-(2-ethoxyanilino)-2-oxoethyl] 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate
SMILESCCOc1ccccc1NC(=O)COC(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1
InChIInChI=1S/C22H23F3N6O4/c1-2-34-16-6-4-3-5-15(16)26-19(32)13-35-20(33)14-9-11-30(12-10-14)18-8-7-17-27-28-21(22(23,24)25)31(17)29-18/h3-8,14H,2,9-13H2,1H3,(H,26,32)
InChIKeyCUPGIIYJWWXODK-UHFFFAOYSA-N
MW492.46 g/mol
LogP2.94
Rot. Bonds7

About [2-(2-ethoxyanilino)-2-oxoethyl] 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate

[2-(2-ethoxyanilino)-2-oxoethyl] 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate (PubChem CID 46673945) has the molecular formula C22H23F3N6O4 and a molecular weight of 492.46 g/mol. Its IUPAC name is [2-(2-ethoxyanilino)-2-oxoethyl] 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Name[2-(2-ethoxyanilino)-2-oxoethyl] 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate
PubChem CID46673945
Molecular FormulaC22H23F3N6O4
Molecular Weight492.46 g/mol
Exact Mass492.17
IUPAC Name[2-(2-ethoxyanilino)-2-oxoethyl] 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate
SMILESCCOc1ccccc1NC(=O)COC(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1
InChIInChI=1S/C22H23F3N6O4/c1-2-34-16-6-4-3-5-15(16)26-19(32)13-35-20(33)14-9-11-30(12-10-14)18-8-7-17-27-28-21(22(23,24)25)31(17)29-18/h3-8,14H,2,9-13H2,1H3,(H,26,32)
InChIKeyCUPGIIYJWWXODK-UHFFFAOYSA-N
XLogP2.94
TPSA110.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.46
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-(2-fluorophenoxy)ethyl 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate
CID 46676956
pyridin-2-ylmethyl 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate
CID 46562350
[2-(2,5-dimethylphenyl)-2-oxoethyl] 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate
CID 46676579
N-[2-(2-fluorophenoxy)ethyl]-N-methyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 36940819
N-(2-tert-butyl-5-methylpyrazol-3-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 55726371
(4-bromophenyl) 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate
CID 24580419
N-(2-phenylbutyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 46520982
N-[(1R)-1-phenylethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 42153408
N-[2-(benzylamino)-2-oxoethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 38639408
6-(4-ethylpiperidin-1-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 59149727
N-(2,4-dimethylphenyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 41356585
N-(1-pyridin-2-ylethyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 24625959

Frequently Asked Questions

What is the IUPAC name of [2-(2-ethoxyanilino)-2-oxoethyl] 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate?
The IUPAC name of [2-(2-ethoxyanilino)-2-oxoethyl] 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate (CID 46673945) is [2-(2-ethoxyanilino)-2-oxoethyl] 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate.
What is the SMILES notation for [2-(2-ethoxyanilino)-2-oxoethyl] 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate?
The canonical SMILES for [2-(2-ethoxyanilino)-2-oxoethyl] 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate is CCOc1ccccc1NC(=O)COC(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1.
What is the InChIKey of [2-(2-ethoxyanilino)-2-oxoethyl] 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate?
The InChIKey is CUPGIIYJWWXODK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N6O4/c1-2-34-16-6-4-3-5-15(16)26-19(32)13-35-20(33)14-9-11-30(12-10-14)18-8-7-17-27-28-21(22(23,24)25)31(17)29-18/h3-8,14H,2,9-13H2,1H3,(H,26,32).
What are the key properties of [2-(2-ethoxyanilino)-2-oxoethyl] 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate?
[2-(2-ethoxyanilino)-2-oxoethyl] 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate has a molecular weight of 492.46 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-ethoxyanilino)-2-oxoethyl] 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate is sourced from PubChem (CID 46673945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).