4-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxycarbonyl-1,4-dihydropyridine-3-carboxylic acid

C15H11F4NO4 — CID 175469220

IUPAC4-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxycarbonyl-1,4-dihydropyridine-3-carboxylic acid
SMILESCOC(=O)C1=CNC=C(C(=O)O)C1c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C15H11F4NO4/c1-24-14(23)9-6-20-5-8(13(21)22)12(9)7-2-3-11(16)10(4-7)15(17,18)19/h2-6,12,20H,1H3,(H,21,22)
InChIKeyOCLMXOSGTBRKOR-UHFFFAOYSA-N
MW345.25 g/mol
LogP2.56
Rot. Bonds3

About 4-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxycarbonyl-1,4-dihydropyridine-3-carboxylic acid

4-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxycarbonyl-1,4-dihydropyridine-3-carboxylic acid (PubChem CID 175469220) has the molecular formula C15H11F4NO4 and a molecular weight of 345.25 g/mol. Its IUPAC name is 4-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxycarbonyl-1,4-dihydropyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxycarbonyl-1,4-dihydropyridine-3-carboxylic acid
PubChem CID175469220
Molecular FormulaC15H11F4NO4
Molecular Weight345.25 g/mol
Exact Mass345.06
IUPAC Name4-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxycarbonyl-1,4-dihydropyridine-3-carboxylic acid
SMILESCOC(=O)C1=CNC=C(C(=O)O)C1c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C15H11F4NO4/c1-24-14(23)9-6-20-5-8(13(21)22)12(9)7-2-3-11(16)10(4-7)15(17,18)19/h2-6,12,20H,1H3,(H,21,22)
InChIKeyOCLMXOSGTBRKOR-UHFFFAOYSA-N
XLogP2.56
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.25
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxycarbonyl-1,4-dihydropyridine-3-carboxylic acid?
The IUPAC name of 4-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxycarbonyl-1,4-dihydropyridine-3-carboxylic acid (CID 175469220) is 4-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxycarbonyl-1,4-dihydropyridine-3-carboxylic acid.
What is the SMILES notation for 4-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxycarbonyl-1,4-dihydropyridine-3-carboxylic acid?
The canonical SMILES for 4-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxycarbonyl-1,4-dihydropyridine-3-carboxylic acid is COC(=O)C1=CNC=C(C(=O)O)C1c1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of 4-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxycarbonyl-1,4-dihydropyridine-3-carboxylic acid?
The InChIKey is OCLMXOSGTBRKOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F4NO4/c1-24-14(23)9-6-20-5-8(13(21)22)12(9)7-2-3-11(16)10(4-7)15(17,18)19/h2-6,12,20H,1H3,(H,21,22).
What are the key properties of 4-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxycarbonyl-1,4-dihydropyridine-3-carboxylic acid?
4-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxycarbonyl-1,4-dihydropyridine-3-carboxylic acid has a molecular weight of 345.25 g/mol, XLogP of 2.56, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxycarbonyl-1,4-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 175469220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).