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

C17H9F5N2O4-2 — CID 154096860

IUPAC4-[3-cyano-6-fluoro-2-(trifluoromethyl)phenyl]-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
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)/p-2
InChIKeyACUMESGARYGERS-UHFFFAOYSA-L
MW400.26 g/mol
LogP0.40
Rot. Bonds4

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

4-[3-cyano-6-fluoro-2-(trifluoromethyl)phenyl]-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 154096860) has the molecular formula C17H9F5N2O4-2 and a molecular weight of 400.26 g/mol. Its IUPAC name is 4-[3-cyano-6-fluoro-2-(trifluoromethyl)phenyl]-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name4-[3-cyano-6-fluoro-2-(trifluoromethyl)phenyl]-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID154096860
Molecular FormulaC17H9F5N2O4-2
Molecular Weight400.26 g/mol
Exact Mass400.05
IUPAC Name4-[3-cyano-6-fluoro-2-(trifluoromethyl)phenyl]-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
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)/p-2
InChIKeyACUMESGARYGERS-UHFFFAOYSA-L
XLogP0.40
TPSA116.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.26
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-dicarboxylate?
The IUPAC name of 4-[3-cyano-6-fluoro-2-(trifluoromethyl)phenyl]-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 154096860) is 4-[3-cyano-6-fluoro-2-(trifluoromethyl)phenyl]-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 4-[3-cyano-6-fluoro-2-(trifluoromethyl)phenyl]-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 4-[3-cyano-6-fluoro-2-(trifluoromethyl)phenyl]-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate 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-dicarboxylate?
The InChIKey is ACUMESGARYGERS-UHFFFAOYSA-L. 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)/p-2.
What are the key properties of 4-[3-cyano-6-fluoro-2-(trifluoromethyl)phenyl]-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
4-[3-cyano-6-fluoro-2-(trifluoromethyl)phenyl]-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 400.26 g/mol, XLogP of 0.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 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-dicarboxylate is sourced from PubChem (CID 154096860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).