[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate

C23H26F3N3O4 — CID 29245901

IUPAC[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
SMILESCc1cc(=O)c(C(=O)OCC(=O)N(C)C2CCC(C)CC2)nn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H26F3N3O4/c1-14-7-9-17(10-8-14)28(3)20(31)13-33-22(32)21-19(30)11-15(2)29(27-21)18-6-4-5-16(12-18)23(24,25)26/h4-6,11-12,14,17H,7-10,13H2,1-3H3
InChIKeyGKJZHPLVJVIROD-UHFFFAOYSA-N
MW465.47 g/mol
LogP3.75
Rot. Bonds5

About [2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate

[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate (PubChem CID 29245901) has the molecular formula C23H26F3N3O4 and a molecular weight of 465.47 g/mol. Its IUPAC name is [2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate.

Molecular Properties

Compound Name[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
PubChem CID29245901
Molecular FormulaC23H26F3N3O4
Molecular Weight465.47 g/mol
Exact Mass465.19
IUPAC Name[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
SMILESCc1cc(=O)c(C(=O)OCC(=O)N(C)C2CCC(C)CC2)nn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H26F3N3O4/c1-14-7-9-17(10-8-14)28(3)20(31)13-33-22(32)21-19(30)11-15(2)29(27-21)18-6-4-5-16(12-18)23(24,25)26/h4-6,11-12,14,17H,7-10,13H2,1-3H3
InChIKeyGKJZHPLVJVIROD-UHFFFAOYSA-N
XLogP3.75
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.47
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
CID 29245705
cyanomethyl 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
CID 7613597
[2-(4-tert-butylphenyl)-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
CID 16579053
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
CID 16579065
2-(2-oxopyrrolidin-1-yl)ethyl 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
CID 55394146
6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carbohydrazide
CID 167743128
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
CID 29240004
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
CID 29239885
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
CID 55409123
2-pyrazol-1-ylethyl 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
CID 55973771
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
CID 26550527
(5-methyl-2-oxooxolan-3-yl) 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
CID 55423363

Frequently Asked Questions

What is the IUPAC name of [2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate?
The IUPAC name of [2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate (CID 29245901) is [2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate.
What is the SMILES notation for [2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate?
The canonical SMILES for [2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate is Cc1cc(=O)c(C(=O)OCC(=O)N(C)C2CCC(C)CC2)nn1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of [2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate?
The InChIKey is GKJZHPLVJVIROD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N3O4/c1-14-7-9-17(10-8-14)28(3)20(31)13-33-22(32)21-19(30)11-15(2)29(27-21)18-6-4-5-16(12-18)23(24,25)26/h4-6,11-12,14,17H,7-10,13H2,1-3H3.
What are the key properties of [2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate?
[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate has a molecular weight of 465.47 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate is sourced from PubChem (CID 29245901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).