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

C18H18F3NO5 — CID 15004119

IUPAC1-(methoxymethyl)-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylic acid
SMILESCOCN1C(C)=C(C(=O)O)C(c2ccccc2C(F)(F)F)C(C(=O)O)=C1C
InChIInChI=1S/C18H18F3NO5/c1-9-13(16(23)24)15(11-6-4-5-7-12(11)18(19,20)21)14(17(25)26)10(2)22(9)8-27-3/h4-7,15H,8H2,1-3H3,(H,23,24)(H,25,26)
InChIKeyOPDDUJSKCJMMMM-UHFFFAOYSA-N
MW385.34 g/mol
LogP3.43
Rot. Bonds5

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

1-(methoxymethyl)-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylic acid (PubChem CID 15004119) has the molecular formula C18H18F3NO5 and a molecular weight of 385.34 g/mol. Its IUPAC name is 1-(methoxymethyl)-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name1-(methoxymethyl)-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylic acid
PubChem CID15004119
Molecular FormulaC18H18F3NO5
Molecular Weight385.34 g/mol
Exact Mass385.11
IUPAC Name1-(methoxymethyl)-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylic acid
SMILESCOCN1C(C)=C(C(=O)O)C(c2ccccc2C(F)(F)F)C(C(=O)O)=C1C
InChIInChI=1S/C18H18F3NO5/c1-9-13(16(23)24)15(11-6-4-5-7-12(11)18(19,20)21)14(17(25)26)10(2)22(9)8-27-3/h4-7,15H,8H2,1-3H3,(H,23,24)(H,25,26)
InChIKeyOPDDUJSKCJMMMM-UHFFFAOYSA-N
XLogP3.43
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.34
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(methoxymethyl)-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylic acid?
The IUPAC name of 1-(methoxymethyl)-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylic acid (CID 15004119) is 1-(methoxymethyl)-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 1-(methoxymethyl)-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylic acid?
The canonical SMILES for 1-(methoxymethyl)-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylic acid is COCN1C(C)=C(C(=O)O)C(c2ccccc2C(F)(F)F)C(C(=O)O)=C1C.
What is the InChIKey of 1-(methoxymethyl)-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylic acid?
The InChIKey is OPDDUJSKCJMMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3NO5/c1-9-13(16(23)24)15(11-6-4-5-7-12(11)18(19,20)21)14(17(25)26)10(2)22(9)8-27-3/h4-7,15H,8H2,1-3H3,(H,23,24)(H,25,26).
What are the key properties of 1-(methoxymethyl)-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylic acid?
1-(methoxymethyl)-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylic acid has a molecular weight of 385.34 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methoxymethyl)-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 15004119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).