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

C21H22F3N5O3 — CID 24581374

IUPAC(2-propoxyphenyl) 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate
SMILESCCCOc1ccccc1OC(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1
InChIInChI=1S/C21H22F3N5O3/c1-2-13-31-15-5-3-4-6-16(15)32-19(30)14-9-11-28(12-10-14)18-8-7-17-25-26-20(21(22,23)24)29(17)27-18/h3-8,14H,2,9-13H2,1H3
InChIKeyUKXIBJQVQLACOZ-UHFFFAOYSA-N
MW449.43 g/mol
LogP3.75
Rot. Bonds6

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

(2-propoxyphenyl) 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate (PubChem CID 24581374) has the molecular formula C21H22F3N5O3 and a molecular weight of 449.43 g/mol. Its IUPAC name is (2-propoxyphenyl) 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Name(2-propoxyphenyl) 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate
PubChem CID24581374
Molecular FormulaC21H22F3N5O3
Molecular Weight449.43 g/mol
Exact Mass449.17
IUPAC Name(2-propoxyphenyl) 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate
SMILESCCCOc1ccccc1OC(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1
InChIInChI=1S/C21H22F3N5O3/c1-2-13-31-15-5-3-4-6-16(15)32-19(30)14-9-11-28(12-10-14)18-8-7-17-25-26-20(21(22,23)24)29(17)27-18/h3-8,14H,2,9-13H2,1H3
InChIKeyUKXIBJQVQLACOZ-UHFFFAOYSA-N
XLogP3.75
TPSA81.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.43
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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
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
[2-(2-ethoxyanilino)-2-oxoethyl] 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate
CID 46673945
(4-bromophenyl) 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate
CID 24580419
pyridin-2-ylmethyl 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate
CID 46562350
N-butyl-N-ethyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 55478543
6-(4-ethylpiperidin-1-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 59149727
N-[4-(diethylamino)phenyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 46567401
N-[2-(diethylamino)ethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 29369092
N-propan-2-yl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 17451047
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

Frequently Asked Questions

What is the IUPAC name of (2-propoxyphenyl) 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate?
The IUPAC name of (2-propoxyphenyl) 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate (CID 24581374) is (2-propoxyphenyl) 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate.
What is the SMILES notation for (2-propoxyphenyl) 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate?
The canonical SMILES for (2-propoxyphenyl) 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate is CCCOc1ccccc1OC(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1.
What is the InChIKey of (2-propoxyphenyl) 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate?
The InChIKey is UKXIBJQVQLACOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O3/c1-2-13-31-15-5-3-4-6-16(15)32-19(30)14-9-11-28(12-10-14)18-8-7-17-25-26-20(21(22,23)24)29(17)27-18/h3-8,14H,2,9-13H2,1H3.
What are the key properties of (2-propoxyphenyl) 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate?
(2-propoxyphenyl) 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate has a molecular weight of 449.43 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-propoxyphenyl) 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate is sourced from PubChem (CID 24581374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).