methyl 3-oxo-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-5,6-diphenylpyridazine-4-carboxylate

C27H20F3N3O4 — CID 2242118

IUPACmethyl 3-oxo-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-5,6-diphenylpyridazine-4-carboxylate
SMILESCOC(=O)c1c(-c2ccccc2)c(-c2ccccc2)nn(CC(=O)Nc2cccc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C27H20F3N3O4/c1-37-26(36)23-22(17-9-4-2-5-10-17)24(18-11-6-3-7-12-18)32-33(25(23)35)16-21(34)31-20-14-8-13-19(15-20)27(28,29)30/h2-15H,16H2,1H3,(H,31,34)
InChIKeyCNZOVWRRZQQVBH-UHFFFAOYSA-N
MW507.47 g/mol
LogP5.02
Rot. Bonds6

About methyl 3-oxo-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-5,6-diphenylpyridazine-4-carboxylate

methyl 3-oxo-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-5,6-diphenylpyridazine-4-carboxylate (PubChem CID 2242118) has the molecular formula C27H20F3N3O4 and a molecular weight of 507.47 g/mol. Its IUPAC name is methyl 3-oxo-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-5,6-diphenylpyridazine-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-oxo-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-5,6-diphenylpyridazine-4-carboxylate
PubChem CID2242118
Molecular FormulaC27H20F3N3O4
Molecular Weight507.47 g/mol
Exact Mass507.14
IUPAC Namemethyl 3-oxo-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-5,6-diphenylpyridazine-4-carboxylate
SMILESCOC(=O)c1c(-c2ccccc2)c(-c2ccccc2)nn(CC(=O)Nc2cccc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C27H20F3N3O4/c1-37-26(36)23-22(17-9-4-2-5-10-17)24(18-11-6-3-7-12-18)32-33(25(23)35)16-21(34)31-20-14-8-13-19(15-20)27(28,29)30/h2-15H,16H2,1H3,(H,31,34)
InChIKeyCNZOVWRRZQQVBH-UHFFFAOYSA-N
XLogP5.02
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.47
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[2-(3-nitrophenyl)-2-oxoethyl]-3-oxo-5,6-diphenylpyridazine-4-carboxylate
CID 20999232
2-(5-methyl-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 50847281
2-ethyl-N-(3-methylphenyl)-3-oxo-5,6-diphenylpyridazine-4-carboxamide
CID 108803513
2-[3-(2-methoxyphenyl)-6-oxopyridazin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 7662654
ethyl 2-[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]-3-oxo-5,6-diphenylpyridazine-4-carboxylate
CID 20999291
2-[3,4-dimethyl-7-oxo-2-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyridazin-6-yl]-N-phenylacetamide
CID 75465207
2-[2-(4-ethylphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 50926052
2-[2-(3-methylphenyl)-4-oxoquinazolin-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 126476982
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 7581581
methyl 2-[2-(1H-indol-3-yl)-2-oxoethyl]-3-oxo-5,6-diphenylpyridazine-4-carboxylate
CID 20999235
2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]pyrazole-3-carboxylic acid
CID 19482774
ethyl 3-oxo-2-(2-oxopropyl)-5,6-diphenylpyridazine-4-carboxylate
CID 7731874

Frequently Asked Questions

What is the IUPAC name of methyl 3-oxo-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-5,6-diphenylpyridazine-4-carboxylate?
The IUPAC name of methyl 3-oxo-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-5,6-diphenylpyridazine-4-carboxylate (CID 2242118) is methyl 3-oxo-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-5,6-diphenylpyridazine-4-carboxylate.
What is the SMILES notation for methyl 3-oxo-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-5,6-diphenylpyridazine-4-carboxylate?
The canonical SMILES for methyl 3-oxo-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-5,6-diphenylpyridazine-4-carboxylate is COC(=O)c1c(-c2ccccc2)c(-c2ccccc2)nn(CC(=O)Nc2cccc(C(F)(F)F)c2)c1=O.
What is the InChIKey of methyl 3-oxo-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-5,6-diphenylpyridazine-4-carboxylate?
The InChIKey is CNZOVWRRZQQVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F3N3O4/c1-37-26(36)23-22(17-9-4-2-5-10-17)24(18-11-6-3-7-12-18)32-33(25(23)35)16-21(34)31-20-14-8-13-19(15-20)27(28,29)30/h2-15H,16H2,1H3,(H,31,34).
What are the key properties of methyl 3-oxo-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-5,6-diphenylpyridazine-4-carboxylate?
methyl 3-oxo-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-5,6-diphenylpyridazine-4-carboxylate has a molecular weight of 507.47 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-5,6-diphenylpyridazine-4-carboxylate is sourced from PubChem (CID 2242118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).