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

C23H20F3N3O5 — CID 27971227

IUPAC[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
SMILESCOc1ccccc1CNC(=O)COC(=O)c1nn(-c2cccc(C(F)(F)F)c2)c(C)cc1=O
InChIInChI=1S/C23H20F3N3O5/c1-14-10-18(30)21(28-29(14)17-8-5-7-16(11-17)23(24,25)26)22(32)34-13-20(31)27-12-15-6-3-4-9-19(15)33-2/h3-11H,12-13H2,1-2H3,(H,27,31)
InChIKeyPCCNUWMUDAUUNM-UHFFFAOYSA-N
MW475.42 g/mol
LogP3.04
Rot. Bonds7

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

[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate (PubChem CID 27971227) has the molecular formula C23H20F3N3O5 and a molecular weight of 475.42 g/mol. Its IUPAC name is [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate.

Molecular Properties

Compound Name[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
PubChem CID27971227
Molecular FormulaC23H20F3N3O5
Molecular Weight475.42 g/mol
Exact Mass475.14
IUPAC Name[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
SMILESCOc1ccccc1CNC(=O)COC(=O)c1nn(-c2cccc(C(F)(F)F)c2)c(C)cc1=O
InChIInChI=1S/C23H20F3N3O5/c1-14-10-18(30)21(28-29(14)17-8-5-7-16(11-17)23(24,25)26)22(32)34-13-20(31)27-12-15-6-3-4-9-19(15)33-2/h3-11H,12-13H2,1-2H3,(H,27,31)
InChIKeyPCCNUWMUDAUUNM-UHFFFAOYSA-N
XLogP3.04
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.42
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate with MolForge

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Related Compounds

[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 6-methyl-4-oxo-1-phenylpyridazine-3-carboxylate
CID 33124842
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
CID 29240004
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
CID 55409123
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
CID 26550527
[2-[1-(3,4-dimethylphenyl)ethylamino]-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
CID 46626045
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
CID 29239885
cyanomethyl 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
CID 7613597
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 6-methyl-4-oxo-1-phenylpyridazine-3-carboxylate
CID 33125830
[2-(4-tert-butylphenyl)-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
CID 16579053
6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carbohydrazide
CID 167743128
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
CID 27971250
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate
CID 8013869

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate?
The IUPAC name of [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate (CID 27971227) is [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate.
What is the SMILES notation for [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate?
The canonical SMILES for [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate is COc1ccccc1CNC(=O)COC(=O)c1nn(-c2cccc(C(F)(F)F)c2)c(C)cc1=O.
What is the InChIKey of [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate?
The InChIKey is PCCNUWMUDAUUNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3O5/c1-14-10-18(30)21(28-29(14)17-8-5-7-16(11-17)23(24,25)26)22(32)34-13-20(31)27-12-15-6-3-4-9-19(15)33-2/h3-11H,12-13H2,1-2H3,(H,27,31).
What are the key properties of [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate?
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate has a molecular weight of 475.42 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate is sourced from PubChem (CID 27971227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).