2-acetyl-2-[[4-[2-methyl-4-(methylamino)phenyl]-3-(trifluoromethyl)phenyl]carbamoyl]propanedioic acid

C21H19F3N2O6 — CID 134391654

IUPAC2-acetyl-2-[[4-[2-methyl-4-(methylamino)phenyl]-3-(trifluoromethyl)phenyl]carbamoyl]propanedioic acid
SMILESCNc1ccc(-c2ccc(NC(=O)C(C(C)=O)(C(=O)O)C(=O)O)cc2C(F)(F)F)c(C)c1
InChIInChI=1S/C21H19F3N2O6/c1-10-8-12(25-3)4-6-14(10)15-7-5-13(9-16(15)21(22,23)24)26-17(28)20(11(2)27,18(29)30)19(31)32/h4-9,25H,1-3H3,(H,26,28)(H,29,30)(H,31,32)
InChIKeyMVFOYRGGLDVHJW-UHFFFAOYSA-N
MW452.39 g/mol
LogP3.41
Rot. Bonds7

About 2-acetyl-2-[[4-[2-methyl-4-(methylamino)phenyl]-3-(trifluoromethyl)phenyl]carbamoyl]propanedioic acid

2-acetyl-2-[[4-[2-methyl-4-(methylamino)phenyl]-3-(trifluoromethyl)phenyl]carbamoyl]propanedioic acid (PubChem CID 134391654) has the molecular formula C21H19F3N2O6 and a molecular weight of 452.39 g/mol. Its IUPAC name is 2-acetyl-2-[[4-[2-methyl-4-(methylamino)phenyl]-3-(trifluoromethyl)phenyl]carbamoyl]propanedioic acid.

Molecular Properties

Compound Name2-acetyl-2-[[4-[2-methyl-4-(methylamino)phenyl]-3-(trifluoromethyl)phenyl]carbamoyl]propanedioic acid
PubChem CID134391654
Molecular FormulaC21H19F3N2O6
Molecular Weight452.39 g/mol
Exact Mass452.12
IUPAC Name2-acetyl-2-[[4-[2-methyl-4-(methylamino)phenyl]-3-(trifluoromethyl)phenyl]carbamoyl]propanedioic acid
SMILESCNc1ccc(-c2ccc(NC(=O)C(C(C)=O)(C(=O)O)C(=O)O)cc2C(F)(F)F)c(C)c1
InChIInChI=1S/C21H19F3N2O6/c1-10-8-12(25-3)4-6-14(10)15-7-5-13(9-16(15)21(22,23)24)26-17(28)20(11(2)27,18(29)30)19(31)32/h4-9,25H,1-3H3,(H,26,28)(H,29,30)(H,31,32)
InChIKeyMVFOYRGGLDVHJW-UHFFFAOYSA-N
XLogP3.41
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.39
LogP ≤ 53.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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
4-[[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]carbamoyl]-6-(methylcarbamoyl)benzene-1,3-dicarboxylic acid
CID 161297238
1-methyl-3-[4-methyl-3-(trifluoromethyl)phenyl]urea
CID 115575822
[3,4-bis(trifluoromethyl)phenyl]carbamic acid
CID 91432072
N-[4-[4-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide
CID 72713554
[4-methyl-3-(trifluoromethyl)phenyl]urea
CID 60704273
N-[3,4-bis(trifluoromethyl)phenyl]-2,2,2-trifluoroacetamide
CID 19958570
N-[4-fluoro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide
CID 52774182
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
N-[3-[4-acetamido-2-(trifluoromethyl)phenyl]-4-methylphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
CID 59206252
benzene;[4-fluoro-3-(trifluoromethyl)phenyl]carbamic acid
CID 174945939
N-(4-acetamido-3-methylphenyl)-2-amino-3,3,3-trifluoro-2-methylpropanamide
CID 79790594

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-2-[[4-[2-methyl-4-(methylamino)phenyl]-3-(trifluoromethyl)phenyl]carbamoyl]propanedioic acid?
The IUPAC name of 2-acetyl-2-[[4-[2-methyl-4-(methylamino)phenyl]-3-(trifluoromethyl)phenyl]carbamoyl]propanedioic acid (CID 134391654) is 2-acetyl-2-[[4-[2-methyl-4-(methylamino)phenyl]-3-(trifluoromethyl)phenyl]carbamoyl]propanedioic acid.
What is the SMILES notation for 2-acetyl-2-[[4-[2-methyl-4-(methylamino)phenyl]-3-(trifluoromethyl)phenyl]carbamoyl]propanedioic acid?
The canonical SMILES for 2-acetyl-2-[[4-[2-methyl-4-(methylamino)phenyl]-3-(trifluoromethyl)phenyl]carbamoyl]propanedioic acid is CNc1ccc(-c2ccc(NC(=O)C(C(C)=O)(C(=O)O)C(=O)O)cc2C(F)(F)F)c(C)c1.
What is the InChIKey of 2-acetyl-2-[[4-[2-methyl-4-(methylamino)phenyl]-3-(trifluoromethyl)phenyl]carbamoyl]propanedioic acid?
The InChIKey is MVFOYRGGLDVHJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O6/c1-10-8-12(25-3)4-6-14(10)15-7-5-13(9-16(15)21(22,23)24)26-17(28)20(11(2)27,18(29)30)19(31)32/h4-9,25H,1-3H3,(H,26,28)(H,29,30)(H,31,32).
What are the key properties of 2-acetyl-2-[[4-[2-methyl-4-(methylamino)phenyl]-3-(trifluoromethyl)phenyl]carbamoyl]propanedioic acid?
2-acetyl-2-[[4-[2-methyl-4-(methylamino)phenyl]-3-(trifluoromethyl)phenyl]carbamoyl]propanedioic acid has a molecular weight of 452.39 g/mol, XLogP of 3.41, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-2-[[4-[2-methyl-4-(methylamino)phenyl]-3-(trifluoromethyl)phenyl]carbamoyl]propanedioic acid is sourced from PubChem (CID 134391654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).