2,3,6-trimethyl-4-[2-(trifluoromethyl)phenyl]-4,5-dihydro-2H-pyridine-3,5-dicarboxylic acid

C17H18F3NO4 — CID 57031822

IUPAC2,3,6-trimethyl-4-[2-(trifluoromethyl)phenyl]-4,5-dihydro-2H-pyridine-3,5-dicarboxylic acid
SMILESCC1=NC(C)C(C)(C(=O)O)C(c2ccccc2C(F)(F)F)C1C(=O)O
InChIInChI=1S/C17H18F3NO4/c1-8-12(14(22)23)13(16(3,15(24)25)9(2)21-8)10-6-4-5-7-11(10)17(18,19)20/h4-7,9,12-13H,1-3H3,(H,22,23)(H,24,25)
InChIKeyDTDRLRINDOZFOH-UHFFFAOYSA-N
MW357.33 g/mol
LogP3.44
Rot. Bonds3

About 2,3,6-trimethyl-4-[2-(trifluoromethyl)phenyl]-4,5-dihydro-2H-pyridine-3,5-dicarboxylic acid

2,3,6-trimethyl-4-[2-(trifluoromethyl)phenyl]-4,5-dihydro-2H-pyridine-3,5-dicarboxylic acid (PubChem CID 57031822) has the molecular formula C17H18F3NO4 and a molecular weight of 357.33 g/mol. Its IUPAC name is 2,3,6-trimethyl-4-[2-(trifluoromethyl)phenyl]-4,5-dihydro-2H-pyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name2,3,6-trimethyl-4-[2-(trifluoromethyl)phenyl]-4,5-dihydro-2H-pyridine-3,5-dicarboxylic acid
PubChem CID57031822
Molecular FormulaC17H18F3NO4
Molecular Weight357.33 g/mol
Exact Mass357.12
IUPAC Name2,3,6-trimethyl-4-[2-(trifluoromethyl)phenyl]-4,5-dihydro-2H-pyridine-3,5-dicarboxylic acid
SMILESCC1=NC(C)C(C)(C(=O)O)C(c2ccccc2C(F)(F)F)C1C(=O)O
InChIInChI=1S/C17H18F3NO4/c1-8-12(14(22)23)13(16(3,15(24)25)9(2)21-8)10-6-4-5-7-11(10)17(18,19)20/h4-7,9,12-13H,1-3H3,(H,22,23)(H,24,25)
InChIKeyDTDRLRINDOZFOH-UHFFFAOYSA-N
XLogP3.44
TPSA86.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.33
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,3,6-trimethyl-4-[2-(trifluoromethyl)phenyl]-4,5-dihydro-2H-pyridine-3,5-dicarboxylic acid?
The IUPAC name of 2,3,6-trimethyl-4-[2-(trifluoromethyl)phenyl]-4,5-dihydro-2H-pyridine-3,5-dicarboxylic acid (CID 57031822) is 2,3,6-trimethyl-4-[2-(trifluoromethyl)phenyl]-4,5-dihydro-2H-pyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 2,3,6-trimethyl-4-[2-(trifluoromethyl)phenyl]-4,5-dihydro-2H-pyridine-3,5-dicarboxylic acid?
The canonical SMILES for 2,3,6-trimethyl-4-[2-(trifluoromethyl)phenyl]-4,5-dihydro-2H-pyridine-3,5-dicarboxylic acid is CC1=NC(C)C(C)(C(=O)O)C(c2ccccc2C(F)(F)F)C1C(=O)O.
What is the InChIKey of 2,3,6-trimethyl-4-[2-(trifluoromethyl)phenyl]-4,5-dihydro-2H-pyridine-3,5-dicarboxylic acid?
The InChIKey is DTDRLRINDOZFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3NO4/c1-8-12(14(22)23)13(16(3,15(24)25)9(2)21-8)10-6-4-5-7-11(10)17(18,19)20/h4-7,9,12-13H,1-3H3,(H,22,23)(H,24,25).
What are the key properties of 2,3,6-trimethyl-4-[2-(trifluoromethyl)phenyl]-4,5-dihydro-2H-pyridine-3,5-dicarboxylic acid?
2,3,6-trimethyl-4-[2-(trifluoromethyl)phenyl]-4,5-dihydro-2H-pyridine-3,5-dicarboxylic acid has a molecular weight of 357.33 g/mol, XLogP of 3.44, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,6-trimethyl-4-[2-(trifluoromethyl)phenyl]-4,5-dihydro-2H-pyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 57031822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).