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

C22H26F4N2O2 — CID 68798240

IUPAC5-cyano-3-(2,2-dimethylpropyl)-2-ethyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid
SMILESCCC1NC(C)=C(C#N)C(c2ccc(F)cc2C(F)(F)F)C1(CC(C)(C)C)C(=O)O
InChIInChI=1S/C22H26F4N2O2/c1-6-17-21(19(29)30,11-20(3,4)5)18(15(10-27)12(2)28-17)14-8-7-13(23)9-16(14)22(24,25)26/h7-9,17-18,28H,6,11H2,1-5H3,(H,29,30)
InChIKeyUDLWIYNCVHLZBB-UHFFFAOYSA-N
MW426.45 g/mol
LogP5.61
Rot. Bonds4

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

5-cyano-3-(2,2-dimethylpropyl)-2-ethyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid (PubChem CID 68798240) has the molecular formula C22H26F4N2O2 and a molecular weight of 426.45 g/mol. Its IUPAC name is 5-cyano-3-(2,2-dimethylpropyl)-2-ethyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-cyano-3-(2,2-dimethylpropyl)-2-ethyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid
PubChem CID68798240
Molecular FormulaC22H26F4N2O2
Molecular Weight426.45 g/mol
Exact Mass426.19
IUPAC Name5-cyano-3-(2,2-dimethylpropyl)-2-ethyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid
SMILESCCC1NC(C)=C(C#N)C(c2ccc(F)cc2C(F)(F)F)C1(CC(C)(C)C)C(=O)O
InChIInChI=1S/C22H26F4N2O2/c1-6-17-21(19(29)30,11-20(3,4)5)18(15(10-27)12(2)28-17)14-8-7-13(23)9-16(14)22(24,25)26/h7-9,17-18,28H,6,11H2,1-5H3,(H,29,30)
InChIKeyUDLWIYNCVHLZBB-UHFFFAOYSA-N
XLogP5.61
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.45
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-cyano-3-(2,2-dimethylpropyl)-2-ethyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid?
The IUPAC name of 5-cyano-3-(2,2-dimethylpropyl)-2-ethyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid (CID 68798240) is 5-cyano-3-(2,2-dimethylpropyl)-2-ethyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid.
What is the SMILES notation for 5-cyano-3-(2,2-dimethylpropyl)-2-ethyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid?
The canonical SMILES for 5-cyano-3-(2,2-dimethylpropyl)-2-ethyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid is CCC1NC(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)-2-ethyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid?
The InChIKey is UDLWIYNCVHLZBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F4N2O2/c1-6-17-21(19(29)30,11-20(3,4)5)18(15(10-27)12(2)28-17)14-8-7-13(23)9-16(14)22(24,25)26/h7-9,17-18,28H,6,11H2,1-5H3,(H,29,30).
What are the key properties of 5-cyano-3-(2,2-dimethylpropyl)-2-ethyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid?
5-cyano-3-(2,2-dimethylpropyl)-2-ethyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid has a molecular weight of 426.45 g/mol, XLogP of 5.61, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-3-(2,2-dimethylpropyl)-2-ethyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 68798240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).