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

C19H20F4N2O2 — CID 68799030

IUPAC5-cyano-2,3-diethyl-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(=O)O
InChIInChI=1S/C19H20F4N2O2/c1-4-15-18(5-2,17(26)27)16(13(9-24)10(3)25-15)12-7-6-11(20)8-14(12)19(21,22)23/h6-8,15-16,25H,4-5H2,1-3H3,(H,26,27)
InChIKeyYQLZEMJBQKZNEN-UHFFFAOYSA-N
MW384.37 g/mol
LogP4.59
Rot. Bonds4

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

5-cyano-2,3-diethyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid (PubChem CID 68799030) has the molecular formula C19H20F4N2O2 and a molecular weight of 384.37 g/mol. Its IUPAC name is 5-cyano-2,3-diethyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-cyano-2,3-diethyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid
PubChem CID68799030
Molecular FormulaC19H20F4N2O2
Molecular Weight384.37 g/mol
Exact Mass384.15
IUPAC Name5-cyano-2,3-diethyl-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(=O)O
InChIInChI=1S/C19H20F4N2O2/c1-4-15-18(5-2,17(26)27)16(13(9-24)10(3)25-15)12-7-6-11(20)8-14(12)19(21,22)23/h6-8,15-16,25H,4-5H2,1-3H3,(H,26,27)
InChIKeyYQLZEMJBQKZNEN-UHFFFAOYSA-N
XLogP4.59
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.37
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-2,3-diethyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid?
The IUPAC name of 5-cyano-2,3-diethyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid (CID 68799030) is 5-cyano-2,3-diethyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid.
What is the SMILES notation for 5-cyano-2,3-diethyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid?
The canonical SMILES for 5-cyano-2,3-diethyl-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(=O)O.
What is the InChIKey of 5-cyano-2,3-diethyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid?
The InChIKey is YQLZEMJBQKZNEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F4N2O2/c1-4-15-18(5-2,17(26)27)16(13(9-24)10(3)25-15)12-7-6-11(20)8-14(12)19(21,22)23/h6-8,15-16,25H,4-5H2,1-3H3,(H,26,27).
What are the key properties of 5-cyano-2,3-diethyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid?
5-cyano-2,3-diethyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid has a molecular weight of 384.37 g/mol, XLogP of 4.59, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-2,3-diethyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 68799030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).