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

C16H14F3NO4 — CID 54216672

IUPAC2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylic acid
SMILESCC1=NC(C)=C(C(=O)O)C(c2ccccc2C(F)(F)F)C1C(=O)O
InChIInChI=1S/C16H14F3NO4/c1-7-11(14(21)22)13(12(15(23)24)8(2)20-7)9-5-3-4-6-10(9)16(17,18)19/h3-6,11,13H,1-2H3,(H,21,22)(H,23,24)
InChIKeyPZQXHVFOSUHKKE-UHFFFAOYSA-N
MW341.29 g/mol
LogP3.32
Rot. Bonds3

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

2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylic acid (PubChem CID 54216672) has the molecular formula C16H14F3NO4 and a molecular weight of 341.29 g/mol. Its IUPAC name is 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylic acid
PubChem CID54216672
Molecular FormulaC16H14F3NO4
Molecular Weight341.29 g/mol
Exact Mass341.09
IUPAC Name2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylic acid
SMILESCC1=NC(C)=C(C(=O)O)C(c2ccccc2C(F)(F)F)C1C(=O)O
InChIInChI=1S/C16H14F3NO4/c1-7-11(14(21)22)13(12(15(23)24)8(2)20-7)9-5-3-4-6-10(9)16(17,18)19/h3-6,11,13H,1-2H3,(H,21,22)(H,23,24)
InChIKeyPZQXHVFOSUHKKE-UHFFFAOYSA-N
XLogP3.32
TPSA86.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.29
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1,4-Dihydro-2,6-dimethyl-4-(2-trifluoromethyl-phenyl)-3,5-pyridinecarboxylic acid
CID 14955136
Diethyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 54212058
2,6-Dimethyl-4-phenyl-3,4-dihydropyridine-3,5-dicarboxylic acid
CID 54203754
4-(4-Cyanophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid
CID 57238028
3-O-methyl 5-O-(oxolan-2-ylmethyl) 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 53676623
5-Methoxycarbonyl-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid
CID 10450836
1-(methoxymethyl)-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylic acid
CID 15004119
4-(2,3-Difluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 17909017
4-(3,4-Difluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 17909019
2,6-Dimethyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 18401849
4-(4-Fluorophenyl)-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 19863323
2,6-Dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid
CID 19988831

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylic acid?
The IUPAC name of 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylic acid (CID 54216672) is 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylic acid?
The canonical SMILES for 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylic acid is CC1=NC(C)=C(C(=O)O)C(c2ccccc2C(F)(F)F)C1C(=O)O.
What is the InChIKey of 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylic acid?
The InChIKey is PZQXHVFOSUHKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NO4/c1-7-11(14(21)22)13(12(15(23)24)8(2)20-7)9-5-3-4-6-10(9)16(17,18)19/h3-6,11,13H,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylic acid?
2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylic acid has a molecular weight of 341.29 g/mol, XLogP of 3.32, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 54216672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).