2,6-dimethyl-4-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid

C17H15F3N2O5 — CID 19597378

IUPAC2,6-dimethyl-4-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid
SMILESCC1=C(C(=O)O)C(c2cccc(NC(=O)C(F)(F)F)c2)C(C(=O)O)=C(C)N1
InChIInChI=1S/C17H15F3N2O5/c1-7-11(14(23)24)13(12(15(25)26)8(2)21-7)9-4-3-5-10(6-9)22-16(27)17(18,19)20/h3-6,13,21H,1-2H3,(H,22,27)(H,23,24)(H,25,26)
InChIKeyOBZUBQBNBVOVGZ-UHFFFAOYSA-N
MW384.31 g/mol
LogP2.59
Rot. Bonds4

About 2,6-dimethyl-4-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid

2,6-dimethyl-4-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid (PubChem CID 19597378) has the molecular formula C17H15F3N2O5 and a molecular weight of 384.31 g/mol. Its IUPAC name is 2,6-dimethyl-4-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name2,6-dimethyl-4-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid
PubChem CID19597378
Molecular FormulaC17H15F3N2O5
Molecular Weight384.31 g/mol
Exact Mass384.09
IUPAC Name2,6-dimethyl-4-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid
SMILESCC1=C(C(=O)O)C(c2cccc(NC(=O)C(F)(F)F)c2)C(C(=O)O)=C(C)N1
InChIInChI=1S/C17H15F3N2O5/c1-7-11(14(23)24)13(12(15(25)26)8(2)21-7)9-4-3-5-10(6-9)22-16(27)17(18,19)20/h3-6,13,21H,1-2H3,(H,22,27)(H,23,24)(H,25,26)
InChIKeyOBZUBQBNBVOVGZ-UHFFFAOYSA-N
XLogP2.59
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.31
LogP ≤ 52.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 2,6-dimethyl-4-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(3-fluorophenyl)-5-methoxycarbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
CID 11722627
N-(3-acetamidophenyl)-2,2,2-trifluoroacetamide
CID 895724
5-(2-methoxyethoxycarbonyl)-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid
CID 19856673
2,6-dimethyl-5-methylsulfonyl-4-[3-(trifluoromethoxy)phenyl]-1,4-dihydropyridine-3-carboxylic acid
CID 19856712
4-(4-chlorophenyl)-2,6-dimethyl-3-N,5-N-bis[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxamide
CID 162538002
4-[3-[3-(4-benzylpiperazin-1-yl)propylcarbamoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 19044243
2,6-dimethyl-4-[3-[3-(4-phenylpiperazin-1-yl)propylcarbamoylamino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 19044267
2,6-dimethyl-4-[3-[3-[4-(2-methylpropyl)piperazin-1-yl]propylcarbamoylamino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 18403299
4-(3-isocyanatophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 22911565
(4R)-5-methoxycarbonyl-2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3-carboxylic acid
CID 15004146
4-[3-[3-(4-cyclopentylpiperazin-1-yl)propylcarbamoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 18403295
5-ethylsulfonyl-2,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-1,4-dihydropyridine-3-carboxylic acid
CID 19856617

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid?
The IUPAC name of 2,6-dimethyl-4-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid (CID 19597378) is 2,6-dimethyl-4-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 2,6-dimethyl-4-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid?
The canonical SMILES for 2,6-dimethyl-4-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid is CC1=C(C(=O)O)C(c2cccc(NC(=O)C(F)(F)F)c2)C(C(=O)O)=C(C)N1.
What is the InChIKey of 2,6-dimethyl-4-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid?
The InChIKey is OBZUBQBNBVOVGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N2O5/c1-7-11(14(23)24)13(12(15(25)26)8(2)21-7)9-4-3-5-10(6-9)22-16(27)17(18,19)20/h3-6,13,21H,1-2H3,(H,22,27)(H,23,24)(H,25,26).
What are the key properties of 2,6-dimethyl-4-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid?
2,6-dimethyl-4-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid has a molecular weight of 384.31 g/mol, XLogP of 2.59, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 19597378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).