4-[[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]carbamoyl]-6-(methylcarbamoyl)benzene-1,3-dicarboxylic acid

C26H21F3N2O6 — CID 161297238

IUPAC4-[[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]carbamoyl]-6-(methylcarbamoyl)benzene-1,3-dicarboxylic acid
SMILESCNC(=O)c1cc(C(=O)Nc2ccc(-c3ccc(C)cc3C)c(C(F)(F)F)c2)c(C(=O)O)cc1C(=O)O
InChIInChI=1S/C26H21F3N2O6/c1-12-4-6-15(13(2)8-12)16-7-5-14(9-21(16)26(27,28)29)31-23(33)18-10-17(22(32)30-3)19(24(34)35)11-20(18)25(36)37/h4-11H,1-3H3,(H,30,32)(H,31,33)(H,34,35)(H,36,37)
InChIKeySASDVZOWXSAPFO-UHFFFAOYSA-N
MW514.46 g/mol
LogP5.00
Rot. Bonds6

About 4-[[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]carbamoyl]-6-(methylcarbamoyl)benzene-1,3-dicarboxylic acid

4-[[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]carbamoyl]-6-(methylcarbamoyl)benzene-1,3-dicarboxylic acid (PubChem CID 161297238) has the molecular formula C26H21F3N2O6 and a molecular weight of 514.46 g/mol. Its IUPAC name is 4-[[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]carbamoyl]-6-(methylcarbamoyl)benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-[[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]carbamoyl]-6-(methylcarbamoyl)benzene-1,3-dicarboxylic acid
PubChem CID161297238
Molecular FormulaC26H21F3N2O6
Molecular Weight514.46 g/mol
Exact Mass514.14
IUPAC Name4-[[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]carbamoyl]-6-(methylcarbamoyl)benzene-1,3-dicarboxylic acid
SMILESCNC(=O)c1cc(C(=O)Nc2ccc(-c3ccc(C)cc3C)c(C(F)(F)F)c2)c(C(=O)O)cc1C(=O)O
InChIInChI=1S/C26H21F3N2O6/c1-12-4-6-15(13(2)8-12)16-7-5-14(9-21(16)26(27,28)29)31-23(33)18-10-17(22(32)30-3)19(24(34)35)11-20(18)25(36)37/h4-11H,1-3H3,(H,30,32)(H,31,33)(H,34,35)(H,36,37)
InChIKeySASDVZOWXSAPFO-UHFFFAOYSA-N
XLogP5.00
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.46
LogP ≤ 55.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[4-(4-amino-2-methylphenyl)-3-(trifluoromethyl)phenyl]carbamoyl]-4-[3-[[4-[4-amino-2-(trifluoromethyl)phenyl]-3-methylphenyl]carbamoyl]phenyl]benzoic acid
CID 126500560
2,4-dimethyl-1-[4-methyl-2-(trifluoromethyl)phenyl]benzene
CID 20697245
4-[3-[[4-[4-[2-[4-[2-[4-[4-[[2-carbamoyl-5-[2-[4-carboxy-3-(methylcarbamoyl)phenyl]-1,1,1-trifluoropropan-2-yl]benzoyl]amino]-2-(trifluoromethyl)phenyl]-3-methylphenyl]acetyl]phenyl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]-3-methylphenyl]carbamoyl]-4-carboxyphenyl]-2-(methylcarbamoyl)benzoic acid
CID 158320341
2-fluoro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methylbenzamide
CID 60615705
6-[4-[6-carboxy-7-[[4-[4-(methylamino)phenyl]-3-(trifluoromethyl)phenyl]carbamoyl]anthracene-2-carbonyl]oxyphenoxy]carbonyl-3-(methylcarbamoyl)anthracene-2-carboxylic acid
CID 169045671
5-[3-carboxy-4-[(4-methylphenyl)carbamoyl]phenyl]-2-(methylcarbamoyl)benzoic acid
CID 118520306
4-(2,4-dimethylphenyl)-2-(trifluoromethyl)benzoic acid
CID 107333245
4-N-[4-(4-amino-2-methylphenyl)-3-(trifluoromethyl)phenyl]-1-N-[4-[4-amino-2-(trifluoromethyl)phenyl]-3-methylphenyl]benzene-1,4-dicarboxamide
CID 129012920
2-acetyl-2-[[4-[2-methyl-4-(methylamino)phenyl]-3-(trifluoromethyl)phenyl]carbamoyl]propanedioic acid
CID 134391654
5-[(2,5-dimethylbenzoyl)amino]-2-methylbenzoic acid
CID 63653663
5-(methylcarbamoyl)benzene-1,2,4-tricarboxylic acid
CID 20548798
N-(4-fluorophenyl)-5-methyl-2-(trifluoromethyl)benzamide
CID 122630182

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]carbamoyl]-6-(methylcarbamoyl)benzene-1,3-dicarboxylic acid?
The IUPAC name of 4-[[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]carbamoyl]-6-(methylcarbamoyl)benzene-1,3-dicarboxylic acid (CID 161297238) is 4-[[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]carbamoyl]-6-(methylcarbamoyl)benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-[[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]carbamoyl]-6-(methylcarbamoyl)benzene-1,3-dicarboxylic acid?
The canonical SMILES for 4-[[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]carbamoyl]-6-(methylcarbamoyl)benzene-1,3-dicarboxylic acid is CNC(=O)c1cc(C(=O)Nc2ccc(-c3ccc(C)cc3C)c(C(F)(F)F)c2)c(C(=O)O)cc1C(=O)O.
What is the InChIKey of 4-[[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]carbamoyl]-6-(methylcarbamoyl)benzene-1,3-dicarboxylic acid?
The InChIKey is SASDVZOWXSAPFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N2O6/c1-12-4-6-15(13(2)8-12)16-7-5-14(9-21(16)26(27,28)29)31-23(33)18-10-17(22(32)30-3)19(24(34)35)11-20(18)25(36)37/h4-11H,1-3H3,(H,30,32)(H,31,33)(H,34,35)(H,36,37).
What are the key properties of 4-[[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]carbamoyl]-6-(methylcarbamoyl)benzene-1,3-dicarboxylic acid?
4-[[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]carbamoyl]-6-(methylcarbamoyl)benzene-1,3-dicarboxylic acid has a molecular weight of 514.46 g/mol, XLogP of 5.00, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]carbamoyl]-6-(methylcarbamoyl)benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 161297238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).