5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(2-methoxyethyl)-3,6-dimethyl-4,5-dihydro-2H-pyridine-3-carboxylic acid

C19H20F4N2O3 — CID 90803200

IUPAC5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(2-methoxyethyl)-3,6-dimethyl-4,5-dihydro-2H-pyridine-3-carboxylic acid
SMILESCOCCC1N=C(C)C(C#N)C(c2ccc(F)cc2C(F)(F)F)C1(C)C(=O)O
InChIInChI=1S/C19H20F4N2O3/c1-10-13(9-24)16(12-5-4-11(20)8-14(12)19(21,22)23)18(2,17(26)27)15(25-10)6-7-28-3/h4-5,8,13,15-16H,6-7H2,1-3H3,(H,26,27)
InChIKeyWEVPXEBNKQYKEQ-UHFFFAOYSA-N
MW400.37 g/mol
LogP4.04
Rot. Bonds5

About 5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(2-methoxyethyl)-3,6-dimethyl-4,5-dihydro-2H-pyridine-3-carboxylic acid

5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(2-methoxyethyl)-3,6-dimethyl-4,5-dihydro-2H-pyridine-3-carboxylic acid (PubChem CID 90803200) has the molecular formula C19H20F4N2O3 and a molecular weight of 400.37 g/mol. Its IUPAC name is 5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(2-methoxyethyl)-3,6-dimethyl-4,5-dihydro-2H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(2-methoxyethyl)-3,6-dimethyl-4,5-dihydro-2H-pyridine-3-carboxylic acid
PubChem CID90803200
Molecular FormulaC19H20F4N2O3
Molecular Weight400.37 g/mol
Exact Mass400.14
IUPAC Name5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(2-methoxyethyl)-3,6-dimethyl-4,5-dihydro-2H-pyridine-3-carboxylic acid
SMILESCOCCC1N=C(C)C(C#N)C(c2ccc(F)cc2C(F)(F)F)C1(C)C(=O)O
InChIInChI=1S/C19H20F4N2O3/c1-10-13(9-24)16(12-5-4-11(20)8-14(12)19(21,22)23)18(2,17(26)27)15(25-10)6-7-28-3/h4-5,8,13,15-16H,6-7H2,1-3H3,(H,26,27)
InChIKeyWEVPXEBNKQYKEQ-UHFFFAOYSA-N
XLogP4.04
TPSA82.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.37
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(2-methoxyethyl)-3,6-dimethyl-4,5-dihydro-2H-pyridine-3-carboxylic acid?
The IUPAC name of 5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(2-methoxyethyl)-3,6-dimethyl-4,5-dihydro-2H-pyridine-3-carboxylic acid (CID 90803200) is 5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(2-methoxyethyl)-3,6-dimethyl-4,5-dihydro-2H-pyridine-3-carboxylic acid.
What is the SMILES notation for 5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(2-methoxyethyl)-3,6-dimethyl-4,5-dihydro-2H-pyridine-3-carboxylic acid?
The canonical SMILES for 5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(2-methoxyethyl)-3,6-dimethyl-4,5-dihydro-2H-pyridine-3-carboxylic acid is COCCC1N=C(C)C(C#N)C(c2ccc(F)cc2C(F)(F)F)C1(C)C(=O)O.
What is the InChIKey of 5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(2-methoxyethyl)-3,6-dimethyl-4,5-dihydro-2H-pyridine-3-carboxylic acid?
The InChIKey is WEVPXEBNKQYKEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F4N2O3/c1-10-13(9-24)16(12-5-4-11(20)8-14(12)19(21,22)23)18(2,17(26)27)15(25-10)6-7-28-3/h4-5,8,13,15-16H,6-7H2,1-3H3,(H,26,27).
What are the key properties of 5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(2-methoxyethyl)-3,6-dimethyl-4,5-dihydro-2H-pyridine-3-carboxylic acid?
5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(2-methoxyethyl)-3,6-dimethyl-4,5-dihydro-2H-pyridine-3-carboxylic acid has a molecular weight of 400.37 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(2-methoxyethyl)-3,6-dimethyl-4,5-dihydro-2H-pyridine-3-carboxylic acid is sourced from PubChem (CID 90803200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).