5-cyano-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid

C16H13F3N2O2 — CID 19856741

IUPAC5-cyano-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid
SMILESCC1=C(C#N)C(c2cccc(C(F)(F)F)c2)C(C(=O)O)=C(C)N1
InChIInChI=1S/C16H13F3N2O2/c1-8-12(7-20)14(13(15(22)23)9(2)21-8)10-4-3-5-11(6-10)16(17,18)19/h3-6,14,21H,1-2H3,(H,22,23)
InChIKeyLLPSGQHIECFBIW-UHFFFAOYSA-N
MW322.29 g/mol
LogP3.55
Rot. Bonds2

About 5-cyano-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid

5-cyano-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid (PubChem CID 19856741) has the molecular formula C16H13F3N2O2 and a molecular weight of 322.29 g/mol. Its IUPAC name is 5-cyano-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-cyano-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid
PubChem CID19856741
Molecular FormulaC16H13F3N2O2
Molecular Weight322.29 g/mol
Exact Mass322.09
IUPAC Name5-cyano-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid
SMILESCC1=C(C#N)C(c2cccc(C(F)(F)F)c2)C(C(=O)O)=C(C)N1
InChIInChI=1S/C16H13F3N2O2/c1-8-12(7-20)14(13(15(22)23)9(2)21-8)10-4-3-5-11(6-10)16(17,18)19/h3-6,14,21H,1-2H3,(H,22,23)
InChIKeyLLPSGQHIECFBIW-UHFFFAOYSA-N
XLogP3.55
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.29
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 5-cyano-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-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-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid?
The IUPAC name of 5-cyano-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid (CID 19856741) is 5-cyano-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid.
What is the SMILES notation for 5-cyano-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid?
The canonical SMILES for 5-cyano-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid is CC1=C(C#N)C(c2cccc(C(F)(F)F)c2)C(C(=O)O)=C(C)N1.
What is the InChIKey of 5-cyano-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid?
The InChIKey is LLPSGQHIECFBIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2O2/c1-8-12(7-20)14(13(15(22)23)9(2)21-8)10-4-3-5-11(6-10)16(17,18)19/h3-6,14,21H,1-2H3,(H,22,23).
What are the key properties of 5-cyano-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid?
5-cyano-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid has a molecular weight of 322.29 g/mol, XLogP of 3.55, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 19856741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).