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

C18H16F6N2O2 — CID 90734918

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

5-cyano-2-(difluoromethyl)-3-ethyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-4,5-dihydro-2H-pyridine-3-carboxylic acid (PubChem CID 90734918) has the molecular formula C18H16F6N2O2 and a molecular weight of 406.33 g/mol. Its IUPAC name is 5-cyano-2-(difluoromethyl)-3-ethyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-4,5-dihydro-2H-pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-cyano-2-(difluoromethyl)-3-ethyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-4,5-dihydro-2H-pyridine-3-carboxylic acid
• PubChem CID: 90734918
• Molecular Formula: C18H16F6N2O2
• Molecular Weight: 406.33 g/mol
• Exact Mass: 406.11
• IUPAC Name: 5-cyano-2-(difluoromethyl)-3-ethyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-4,5-dihydro-2H-pyridine-3-carboxylic acid
• SMILES: CCC1(C(=O)O)C(C(F)F)N=C(C)C(C#N)C1c1ccc(F)cc1C(F)(F)F
• InChI: InChI=1S/C18H16F6N2O2/c1-3-17(16(27)28)13(11(7-25)8(2)26-14(17)15(20)21)10-5-4-9(19)6-12(10)18(22,23)24/h4-6,11,13-15H,3H2,1-2H3,(H,27,28)
• InChIKey: QEBNGKVYKQIOGA-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 73.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.33
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 5-cyano-2-(difluoromethyl)-3-ethyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-4,5-dihydro-2H-pyridine-3-carboxylic acid?

The IUPAC name of 5-cyano-2-(difluoromethyl)-3-ethyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-4,5-dihydro-2H-pyridine-3-carboxylic acid (CID 90734918) is 5-cyano-2-(difluoromethyl)-3-ethyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-4,5-dihydro-2H-pyridine-3-carboxylic acid.

What is the SMILES notation for 5-cyano-2-(difluoromethyl)-3-ethyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-4,5-dihydro-2H-pyridine-3-carboxylic acid?

The canonical SMILES for 5-cyano-2-(difluoromethyl)-3-ethyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-4,5-dihydro-2H-pyridine-3-carboxylic acid is CCC1(C(=O)O)C(C(F)F)N=C(C)C(C#N)C1c1ccc(F)cc1C(F)(F)F.

What is the InChIKey of 5-cyano-2-(difluoromethyl)-3-ethyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-4,5-dihydro-2H-pyridine-3-carboxylic acid?

The InChIKey is QEBNGKVYKQIOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F6N2O2/c1-3-17(16(27)28)13(11(7-25)8(2)26-14(17)15(20)21)10-5-4-9(19)6-12(10)18(22,23)24/h4-6,11,13-15H,3H2,1-2H3,(H,27,28).

What are the key properties of 5-cyano-2-(difluoromethyl)-3-ethyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-4,5-dihydro-2H-pyridine-3-carboxylic acid?

5-cyano-2-(difluoromethyl)-3-ethyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-4,5-dihydro-2H-pyridine-3-carboxylic acid has a molecular weight of 406.33 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyano-2-(difluoromethyl)-3-ethyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-4,5-dihydro-2H-pyridine-3-carboxylic acid is sourced from PubChem (CID 90734918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).