4-(4-fluorophenyl)-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylic acid

C15H11F4NO4 — CID 19863323

IUPAC4-(4-fluorophenyl)-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylic acid
SMILESCC1=C(C(=O)O)C(c2ccc(F)cc2)C(C(=O)O)=C(C(F)(F)F)N1
InChIInChI=1S/C15H11F4NO4/c1-6-9(13(21)22)10(7-2-4-8(16)5-3-7)11(14(23)24)12(20-6)15(17,18)19/h2-5,10,20H,1H3,(H,21,22)(H,23,24)
InChIKeyCAROGWJBIJRSGU-UHFFFAOYSA-N
MW345.25 g/mol
LogP2.77
Rot. Bonds3

About 4-(4-fluorophenyl)-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylic acid

4-(4-fluorophenyl)-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylic acid (PubChem CID 19863323) has the molecular formula C15H11F4NO4 and a molecular weight of 345.25 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name4-(4-fluorophenyl)-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylic acid
PubChem CID19863323
Molecular FormulaC15H11F4NO4
Molecular Weight345.25 g/mol
Exact Mass345.06
IUPAC Name4-(4-fluorophenyl)-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylic acid
SMILESCC1=C(C(=O)O)C(c2ccc(F)cc2)C(C(=O)O)=C(C(F)(F)F)N1
InChIInChI=1S/C15H11F4NO4/c1-6-9(13(21)22)10(7-2-4-8(16)5-3-7)11(14(23)24)12(20-6)15(17,18)19/h2-5,10,20H,1H3,(H,21,22)(H,23,24)
InChIKeyCAROGWJBIJRSGU-UHFFFAOYSA-N
XLogP2.77
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.25
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylic acid?
The IUPAC name of 4-(4-fluorophenyl)-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylic acid (CID 19863323) is 4-(4-fluorophenyl)-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 4-(4-fluorophenyl)-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylic acid?
The canonical SMILES for 4-(4-fluorophenyl)-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylic acid is CC1=C(C(=O)O)C(c2ccc(F)cc2)C(C(=O)O)=C(C(F)(F)F)N1.
What is the InChIKey of 4-(4-fluorophenyl)-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylic acid?
The InChIKey is CAROGWJBIJRSGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F4NO4/c1-6-9(13(21)22)10(7-2-4-8(16)5-3-7)11(14(23)24)12(20-6)15(17,18)19/h2-5,10,20H,1H3,(H,21,22)(H,23,24).
What are the key properties of 4-(4-fluorophenyl)-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylic acid?
4-(4-fluorophenyl)-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylic acid has a molecular weight of 345.25 g/mol, XLogP of 2.77, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 19863323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).