5-cyano-3-(2,2-dimethylpropyl)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(methoxymethyl)-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid

C22H26F4N2O3 — CID 69021989

IUPAC5-cyano-3-(2,2-dimethylpropyl)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(methoxymethyl)-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid
SMILESCOCC1NC(C)=C(C#N)C(c2ccc(F)cc2C(F)(F)F)C1(CC(C)(C)C)C(=O)O
InChIInChI=1S/C22H26F4N2O3/c1-12-15(9-27)18(14-7-6-13(23)8-16(14)22(24,25)26)21(19(29)30,11-20(2,3)4)17(28-12)10-31-5/h6-8,17-18,28H,10-11H2,1-5H3,(H,29,30)
InChIKeyZRWQBKOETAOGRS-UHFFFAOYSA-N
MW442.45 g/mol
LogP4.85
Rot. Bonds5

About 5-cyano-3-(2,2-dimethylpropyl)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(methoxymethyl)-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid

5-cyano-3-(2,2-dimethylpropyl)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(methoxymethyl)-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid (PubChem CID 69021989) has the molecular formula C22H26F4N2O3 and a molecular weight of 442.45 g/mol. Its IUPAC name is 5-cyano-3-(2,2-dimethylpropyl)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(methoxymethyl)-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-cyano-3-(2,2-dimethylpropyl)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(methoxymethyl)-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid
PubChem CID69021989
Molecular FormulaC22H26F4N2O3
Molecular Weight442.45 g/mol
Exact Mass442.19
IUPAC Name5-cyano-3-(2,2-dimethylpropyl)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(methoxymethyl)-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid
SMILESCOCC1NC(C)=C(C#N)C(c2ccc(F)cc2C(F)(F)F)C1(CC(C)(C)C)C(=O)O
InChIInChI=1S/C22H26F4N2O3/c1-12-15(9-27)18(14-7-6-13(23)8-16(14)22(24,25)26)21(19(29)30,11-20(2,3)4)17(28-12)10-31-5/h6-8,17-18,28H,10-11H2,1-5H3,(H,29,30)
InChIKeyZRWQBKOETAOGRS-UHFFFAOYSA-N
XLogP4.85
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.45
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-3-(2,2-dimethylpropyl)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(methoxymethyl)-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid?
The IUPAC name of 5-cyano-3-(2,2-dimethylpropyl)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(methoxymethyl)-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid (CID 69021989) is 5-cyano-3-(2,2-dimethylpropyl)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(methoxymethyl)-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid.
What is the SMILES notation for 5-cyano-3-(2,2-dimethylpropyl)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(methoxymethyl)-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid?
The canonical SMILES for 5-cyano-3-(2,2-dimethylpropyl)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(methoxymethyl)-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid is COCC1NC(C)=C(C#N)C(c2ccc(F)cc2C(F)(F)F)C1(CC(C)(C)C)C(=O)O.
What is the InChIKey of 5-cyano-3-(2,2-dimethylpropyl)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(methoxymethyl)-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid?
The InChIKey is ZRWQBKOETAOGRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F4N2O3/c1-12-15(9-27)18(14-7-6-13(23)8-16(14)22(24,25)26)21(19(29)30,11-20(2,3)4)17(28-12)10-31-5/h6-8,17-18,28H,10-11H2,1-5H3,(H,29,30).
What are the key properties of 5-cyano-3-(2,2-dimethylpropyl)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(methoxymethyl)-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid?
5-cyano-3-(2,2-dimethylpropyl)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(methoxymethyl)-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid has a molecular weight of 442.45 g/mol, XLogP of 4.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-3-(2,2-dimethylpropyl)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(methoxymethyl)-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 69021989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).