diethyl 1-(4-fluorophenyl)-4-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate

C24H21F4NO4 — CID 4652820

IUPACdiethyl 1-(4-fluorophenyl)-4-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=CN(c2ccc(F)cc2)C=C(C(=O)OCC)C1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H21F4NO4/c1-3-32-22(30)19-13-29(18-10-8-17(25)9-11-18)14-20(23(31)33-4-2)21(19)15-6-5-7-16(12-15)24(26,27)28/h5-14,21H,3-4H2,1-2H3
InChIKeyKYZHBXGQXHJSGK-UHFFFAOYSA-N
MW463.43 g/mol
LogP5.34
Rot. Bonds6

About diethyl 1-(4-fluorophenyl)-4-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate

diethyl 1-(4-fluorophenyl)-4-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate (PubChem CID 4652820) has the molecular formula C24H21F4NO4 and a molecular weight of 463.43 g/mol. Its IUPAC name is diethyl 1-(4-fluorophenyl)-4-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-(4-fluorophenyl)-4-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
PubChem CID4652820
Molecular FormulaC24H21F4NO4
Molecular Weight463.43 g/mol
Exact Mass463.14
IUPAC Namediethyl 1-(4-fluorophenyl)-4-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=CN(c2ccc(F)cc2)C=C(C(=O)OCC)C1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H21F4NO4/c1-3-32-22(30)19-13-29(18-10-8-17(25)9-11-18)14-20(23(31)33-4-2)21(19)15-6-5-7-16(12-15)24(26,27)28/h5-14,21H,3-4H2,1-2H3
InChIKeyKYZHBXGQXHJSGK-UHFFFAOYSA-N
XLogP5.34
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.43
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of diethyl 1-(4-fluorophenyl)-4-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 1-(4-fluorophenyl)-4-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate (CID 4652820) is diethyl 1-(4-fluorophenyl)-4-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 1-(4-fluorophenyl)-4-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 1-(4-fluorophenyl)-4-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate is CCOC(=O)C1=CN(c2ccc(F)cc2)C=C(C(=O)OCC)C1c1cccc(C(F)(F)F)c1.
What is the InChIKey of diethyl 1-(4-fluorophenyl)-4-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate?
The InChIKey is KYZHBXGQXHJSGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F4NO4/c1-3-32-22(30)19-13-29(18-10-8-17(25)9-11-18)14-20(23(31)33-4-2)21(19)15-6-5-7-16(12-15)24(26,27)28/h5-14,21H,3-4H2,1-2H3.
What are the key properties of diethyl 1-(4-fluorophenyl)-4-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate?
diethyl 1-(4-fluorophenyl)-4-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate has a molecular weight of 463.43 g/mol, XLogP of 5.34, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-(4-fluorophenyl)-4-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 4652820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).