dimethyl 2-[[2-oxo-2-[3-(trifluoromethyl)anilino]acetyl]amino]benzene-1,4-dicarboxylate

C19H15F3N2O6 — CID 108501394

IUPACdimethyl 2-[[2-oxo-2-[3-(trifluoromethyl)anilino]acetyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)C(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C19H15F3N2O6/c1-29-17(27)10-6-7-13(18(28)30-2)14(8-10)24-16(26)15(25)23-12-5-3-4-11(9-12)19(20,21)22/h3-9H,1-2H3,(H,23,25)(H,24,26)
InChIKeyXSUIMLCZPBYTQT-UHFFFAOYSA-N
MW424.33 g/mol
LogP2.86
Rot. Bonds4

About dimethyl 2-[[2-oxo-2-[3-(trifluoromethyl)anilino]acetyl]amino]benzene-1,4-dicarboxylate

dimethyl 2-[[2-oxo-2-[3-(trifluoromethyl)anilino]acetyl]amino]benzene-1,4-dicarboxylate (PubChem CID 108501394) has the molecular formula C19H15F3N2O6 and a molecular weight of 424.33 g/mol. Its IUPAC name is dimethyl 2-[[2-oxo-2-[3-(trifluoromethyl)anilino]acetyl]amino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[[2-oxo-2-[3-(trifluoromethyl)anilino]acetyl]amino]benzene-1,4-dicarboxylate
PubChem CID108501394
Molecular FormulaC19H15F3N2O6
Molecular Weight424.33 g/mol
Exact Mass424.09
IUPAC Namedimethyl 2-[[2-oxo-2-[3-(trifluoromethyl)anilino]acetyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)C(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C19H15F3N2O6/c1-29-17(27)10-6-7-13(18(28)30-2)14(8-10)24-16(26)15(25)23-12-5-3-4-11(9-12)19(20,21)22/h3-9H,1-2H3,(H,23,25)(H,24,26)
InChIKeyXSUIMLCZPBYTQT-UHFFFAOYSA-N
XLogP2.86
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.33
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-[[2-(3-methylsulfanylanilino)-2-oxoacetyl]amino]benzene-1,4-dicarboxylate
CID 108520101
methyl 3-amino-4-[3-(trifluoromethyl)anilino]benzoate
CID 100628739
methyl 3-bromo-4-[3-(trifluoromethyl)anilino]benzoate
CID 138680910
methyl 3-[[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]amino]benzoate
CID 109040726
methyl 2-[[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]amino]benzoate
CID 109040725
N-(4-tert-butylphenyl)-N'-[3-(trifluoromethyl)phenyl]oxamide
CID 108501438
dimethyl 2-[[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]benzene-1,4-dicarboxylate
CID 126272010
N-ethyl-N'-[3-(trifluoromethyl)phenyl]oxamide
CID 2251553
N-(4-bromo-2-methylphenyl)-N'-[3-(trifluoromethyl)phenyl]oxamide
CID 108501480
dimethyl 2-[[3-(propanoylamino)benzoyl]amino]benzene-1,4-dicarboxylate
CID 17309543
methyl 3-[(2-anilino-2-oxoacetyl)amino]benzoate
CID 108986708
N-(3-methoxypropyl)-N'-[3-(trifluoromethyl)phenyl]oxamide
CID 3114001

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[2-oxo-2-[3-(trifluoromethyl)anilino]acetyl]amino]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[[2-oxo-2-[3-(trifluoromethyl)anilino]acetyl]amino]benzene-1,4-dicarboxylate (CID 108501394) is dimethyl 2-[[2-oxo-2-[3-(trifluoromethyl)anilino]acetyl]amino]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[[2-oxo-2-[3-(trifluoromethyl)anilino]acetyl]amino]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[[2-oxo-2-[3-(trifluoromethyl)anilino]acetyl]amino]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(NC(=O)C(=O)Nc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of dimethyl 2-[[2-oxo-2-[3-(trifluoromethyl)anilino]acetyl]amino]benzene-1,4-dicarboxylate?
The InChIKey is XSUIMLCZPBYTQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N2O6/c1-29-17(27)10-6-7-13(18(28)30-2)14(8-10)24-16(26)15(25)23-12-5-3-4-11(9-12)19(20,21)22/h3-9H,1-2H3,(H,23,25)(H,24,26).
What are the key properties of dimethyl 2-[[2-oxo-2-[3-(trifluoromethyl)anilino]acetyl]amino]benzene-1,4-dicarboxylate?
dimethyl 2-[[2-oxo-2-[3-(trifluoromethyl)anilino]acetyl]amino]benzene-1,4-dicarboxylate has a molecular weight of 424.33 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[2-oxo-2-[3-(trifluoromethyl)anilino]acetyl]amino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 108501394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).