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

C16H14F3NO4 — CID 18401849

IUPAC2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid
SMILESCC1=C(C(=O)O)C(c2cccc(C(F)(F)F)c2)C(C(=O)O)=C(C)N1
InChIInChI=1S/C16H14F3NO4/c1-7-11(14(21)22)13(12(15(23)24)8(2)20-7)9-4-3-5-10(6-9)16(17,18)19/h3-6,13,20H,1-2H3,(H,21,22)(H,23,24)
InChIKeyRXSKDKQCBUWMOP-UHFFFAOYSA-N
MW341.29 g/mol
LogP3.11
Rot. Bonds3

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

2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid (PubChem CID 18401849) has the molecular formula C16H14F3NO4 and a molecular weight of 341.29 g/mol. Its IUPAC name is 2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid
PubChem CID18401849
Molecular FormulaC16H14F3NO4
Molecular Weight341.29 g/mol
Exact Mass341.09
IUPAC Name2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid
SMILESCC1=C(C(=O)O)C(c2cccc(C(F)(F)F)c2)C(C(=O)O)=C(C)N1
InChIInChI=1S/C16H14F3NO4/c1-7-11(14(21)22)13(12(15(23)24)8(2)20-7)9-4-3-5-10(6-9)16(17,18)19/h3-6,13,20H,1-2H3,(H,21,22)(H,23,24)
InChIKeyRXSKDKQCBUWMOP-UHFFFAOYSA-N
XLogP3.11
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.29
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid?
The IUPAC name of 2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid (CID 18401849) is 2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid?
The canonical SMILES for 2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid is CC1=C(C(=O)O)C(c2cccc(C(F)(F)F)c2)C(C(=O)O)=C(C)N1.
What is the InChIKey of 2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid?
The InChIKey is RXSKDKQCBUWMOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NO4/c1-7-11(14(21)22)13(12(15(23)24)8(2)20-7)9-4-3-5-10(6-9)16(17,18)19/h3-6,13,20H,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid?
2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid has a molecular weight of 341.29 g/mol, XLogP of 3.11, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 18401849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).