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

C19H19F4N2O2- — CID 149159748

IUPAC5-cyano-2,3-diethyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylate
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)/p-1
InChIKeyYQLZEMJBQKZNEN-UHFFFAOYSA-M
MW383.37 g/mol
LogP3.25
Rot. Bonds4

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

5-cyano-2,3-diethyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylate (PubChem CID 149159748) has the molecular formula C19H19F4N2O2- and a molecular weight of 383.37 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-carboxylate.

Molecular Properties

Compound Name5-cyano-2,3-diethyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylate
PubChem CID149159748
Molecular FormulaC19H19F4N2O2-
Molecular Weight383.37 g/mol
Exact Mass383.14
IUPAC Name5-cyano-2,3-diethyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylate
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)/p-1
InChIKeyYQLZEMJBQKZNEN-UHFFFAOYSA-M
XLogP3.25
TPSA75.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.37
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-carboxylate?
The IUPAC name of 5-cyano-2,3-diethyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylate (CID 149159748) is 5-cyano-2,3-diethyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylate.
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-carboxylate?
The canonical SMILES for 5-cyano-2,3-diethyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylate 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-carboxylate?
The InChIKey is YQLZEMJBQKZNEN-UHFFFAOYSA-M. 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)/p-1.
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-carboxylate?
5-cyano-2,3-diethyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylate has a molecular weight of 383.37 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 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-carboxylate is sourced from PubChem (CID 149159748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).