[2-(2,5-dimethylphenyl)-2-oxoethyl] 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate

C22H22F3N5O3 — CID 46676579

IUPAC[2-(2,5-dimethylphenyl)-2-oxoethyl] 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate
SMILESCc1ccc(C)c(C(=O)COC(=O)C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)c1
InChIInChI=1S/C22H22F3N5O3/c1-13-3-4-14(2)16(11-13)17(31)12-33-20(32)15-7-9-29(10-8-15)19-6-5-18-26-27-21(22(23,24)25)30(18)28-19/h3-6,11,15H,7-10,12H2,1-2H3
InChIKeyXZIBCRZFYVMOHV-UHFFFAOYSA-N
MW461.44 g/mol
LogP3.40
Rot. Bonds5

About [2-(2,5-dimethylphenyl)-2-oxoethyl] 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate

[2-(2,5-dimethylphenyl)-2-oxoethyl] 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate (PubChem CID 46676579) has the molecular formula C22H22F3N5O3 and a molecular weight of 461.44 g/mol. Its IUPAC name is [2-(2,5-dimethylphenyl)-2-oxoethyl] 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Name[2-(2,5-dimethylphenyl)-2-oxoethyl] 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate
PubChem CID46676579
Molecular FormulaC22H22F3N5O3
Molecular Weight461.44 g/mol
Exact Mass461.17
IUPAC Name[2-(2,5-dimethylphenyl)-2-oxoethyl] 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate
SMILESCc1ccc(C)c(C(=O)COC(=O)C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)c1
InChIInChI=1S/C22H22F3N5O3/c1-13-3-4-14(2)16(11-13)17(31)12-33-20(32)15-7-9-29(10-8-15)19-6-5-18-26-27-21(22(23,24)25)30(18)28-19/h3-6,11,15H,7-10,12H2,1-2H3
InChIKeyXZIBCRZFYVMOHV-UHFFFAOYSA-N
XLogP3.40
TPSA89.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.44
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2,4-dimethylphenyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 41356585
pyridin-2-ylmethyl 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate
CID 46562350
[2-(2-ethoxyanilino)-2-oxoethyl] 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate
CID 46673945
2-(2-fluorophenoxy)ethyl 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate
CID 46676956
N-[2-(diethylamino)ethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 29369092
(4-bromophenyl) 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate
CID 24580419
N-(5-chloro-2-methylphenyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 42160487
(2-propoxyphenyl) 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate
CID 24581374
N-butyl-N-ethyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 55478543
N-propan-2-yl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 17451047
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
N-(5-methyl-1,2-oxazol-3-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 17492321

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylphenyl)-2-oxoethyl] 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate?
The IUPAC name of [2-(2,5-dimethylphenyl)-2-oxoethyl] 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate (CID 46676579) is [2-(2,5-dimethylphenyl)-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-(2,5-dimethylphenyl)-2-oxoethyl] 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate?
The canonical SMILES for [2-(2,5-dimethylphenyl)-2-oxoethyl] 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate is Cc1ccc(C)c(C(=O)COC(=O)C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)c1.
What is the InChIKey of [2-(2,5-dimethylphenyl)-2-oxoethyl] 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate?
The InChIKey is XZIBCRZFYVMOHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O3/c1-13-3-4-14(2)16(11-13)17(31)12-33-20(32)15-7-9-29(10-8-15)19-6-5-18-26-27-21(22(23,24)25)30(18)28-19/h3-6,11,15H,7-10,12H2,1-2H3.
What are the key properties of [2-(2,5-dimethylphenyl)-2-oxoethyl] 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate?
[2-(2,5-dimethylphenyl)-2-oxoethyl] 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate has a molecular weight of 461.44 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethylphenyl)-2-oxoethyl] 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate is sourced from PubChem (CID 46676579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).