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

C17H17F4NO4 — CID 57182238

IUPAC2-(fluoromethyl)-3,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-4,5-dihydro-2H-pyridine-3,5-dicarboxylic acid
SMILESCC1=NC(CF)C(C)(C(=O)O)C(c2ccccc2C(F)(F)F)C1C(=O)O
InChIInChI=1S/C17H17F4NO4/c1-8-12(14(23)24)13(16(2,15(25)26)11(7-18)22-8)9-5-3-4-6-10(9)17(19,20)21/h3-6,11-13H,7H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyOSQLDAFVLSBGRU-UHFFFAOYSA-N
MW375.32 g/mol
LogP3.39
Rot. Bonds4

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

2-(fluoromethyl)-3,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-4,5-dihydro-2H-pyridine-3,5-dicarboxylic acid (PubChem CID 57182238) has the molecular formula C17H17F4NO4 and a molecular weight of 375.32 g/mol. Its IUPAC name is 2-(fluoromethyl)-3,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-4,5-dihydro-2H-pyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name2-(fluoromethyl)-3,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-4,5-dihydro-2H-pyridine-3,5-dicarboxylic acid
PubChem CID57182238
Molecular FormulaC17H17F4NO4
Molecular Weight375.32 g/mol
Exact Mass375.11
IUPAC Name2-(fluoromethyl)-3,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-4,5-dihydro-2H-pyridine-3,5-dicarboxylic acid
SMILESCC1=NC(CF)C(C)(C(=O)O)C(c2ccccc2C(F)(F)F)C1C(=O)O
InChIInChI=1S/C17H17F4NO4/c1-8-12(14(23)24)13(16(2,15(25)26)11(7-18)22-8)9-5-3-4-6-10(9)17(19,20)21/h3-6,11-13H,7H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyOSQLDAFVLSBGRU-UHFFFAOYSA-N
XLogP3.39
TPSA86.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.32
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(fluoromethyl)-3,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-4,5-dihydro-2H-pyridine-3,5-dicarboxylic acid?
The IUPAC name of 2-(fluoromethyl)-3,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-4,5-dihydro-2H-pyridine-3,5-dicarboxylic acid (CID 57182238) is 2-(fluoromethyl)-3,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-4,5-dihydro-2H-pyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 2-(fluoromethyl)-3,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-4,5-dihydro-2H-pyridine-3,5-dicarboxylic acid?
The canonical SMILES for 2-(fluoromethyl)-3,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-4,5-dihydro-2H-pyridine-3,5-dicarboxylic acid is CC1=NC(CF)C(C)(C(=O)O)C(c2ccccc2C(F)(F)F)C1C(=O)O.
What is the InChIKey of 2-(fluoromethyl)-3,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-4,5-dihydro-2H-pyridine-3,5-dicarboxylic acid?
The InChIKey is OSQLDAFVLSBGRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F4NO4/c1-8-12(14(23)24)13(16(2,15(25)26)11(7-18)22-8)9-5-3-4-6-10(9)17(19,20)21/h3-6,11-13H,7H2,1-2H3,(H,23,24)(H,25,26).
What are the key properties of 2-(fluoromethyl)-3,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-4,5-dihydro-2H-pyridine-3,5-dicarboxylic acid?
2-(fluoromethyl)-3,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-4,5-dihydro-2H-pyridine-3,5-dicarboxylic acid has a molecular weight of 375.32 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(fluoromethyl)-3,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-4,5-dihydro-2H-pyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 57182238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).