4-[3-cyano-6-fluoro-2-(trifluoromethyl)phenyl]-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylic acid

C17H11F5N2O4 — CID 70040222

IUPAC4-[3-cyano-6-fluoro-2-(trifluoromethyl)phenyl]-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylic acid
SMILESCC1=C(C(=O)O)C(c2c(F)ccc(C#N)c2C(F)(F)F)C(C(=O)O)=C(CF)N1
InChIInChI=1S/C17H11F5N2O4/c1-6-10(15(25)26)13(12(16(27)28)9(4-18)24-6)11-8(19)3-2-7(5-23)14(11)17(20,21)22/h2-3,13,24H,4H2,1H3,(H,25,26)(H,27,28)
InChIKeyACUMESGARYGERS-UHFFFAOYSA-N
MW402.28 g/mol
LogP3.07
Rot. Bonds4

About 4-[3-cyano-6-fluoro-2-(trifluoromethyl)phenyl]-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylic acid

4-[3-cyano-6-fluoro-2-(trifluoromethyl)phenyl]-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylic acid (PubChem CID 70040222) has the molecular formula C17H11F5N2O4 and a molecular weight of 402.28 g/mol. Its IUPAC name is 4-[3-cyano-6-fluoro-2-(trifluoromethyl)phenyl]-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name4-[3-cyano-6-fluoro-2-(trifluoromethyl)phenyl]-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylic acid
PubChem CID70040222
Molecular FormulaC17H11F5N2O4
Molecular Weight402.28 g/mol
Exact Mass402.06
IUPAC Name4-[3-cyano-6-fluoro-2-(trifluoromethyl)phenyl]-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylic acid
SMILESCC1=C(C(=O)O)C(c2c(F)ccc(C#N)c2C(F)(F)F)C(C(=O)O)=C(CF)N1
InChIInChI=1S/C17H11F5N2O4/c1-6-10(15(25)26)13(12(16(27)28)9(4-18)24-6)11-8(19)3-2-7(5-23)14(11)17(20,21)22/h2-3,13,24H,4H2,1H3,(H,25,26)(H,27,28)
InChIKeyACUMESGARYGERS-UHFFFAOYSA-N
XLogP3.07
TPSA110.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.28
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-cyano-6-fluoro-2-(trifluoromethyl)phenyl]-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylic acid?
The IUPAC name of 4-[3-cyano-6-fluoro-2-(trifluoromethyl)phenyl]-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylic acid (CID 70040222) is 4-[3-cyano-6-fluoro-2-(trifluoromethyl)phenyl]-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 4-[3-cyano-6-fluoro-2-(trifluoromethyl)phenyl]-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylic acid?
The canonical SMILES for 4-[3-cyano-6-fluoro-2-(trifluoromethyl)phenyl]-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylic acid is CC1=C(C(=O)O)C(c2c(F)ccc(C#N)c2C(F)(F)F)C(C(=O)O)=C(CF)N1.
What is the InChIKey of 4-[3-cyano-6-fluoro-2-(trifluoromethyl)phenyl]-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylic acid?
The InChIKey is ACUMESGARYGERS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F5N2O4/c1-6-10(15(25)26)13(12(16(27)28)9(4-18)24-6)11-8(19)3-2-7(5-23)14(11)17(20,21)22/h2-3,13,24H,4H2,1H3,(H,25,26)(H,27,28).
What are the key properties of 4-[3-cyano-6-fluoro-2-(trifluoromethyl)phenyl]-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylic acid?
4-[3-cyano-6-fluoro-2-(trifluoromethyl)phenyl]-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylic acid has a molecular weight of 402.28 g/mol, XLogP of 3.07, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-cyano-6-fluoro-2-(trifluoromethyl)phenyl]-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 70040222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).