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

C26H26F3NO4 — CID 1202704

IUPACdiethyl 1-(3,5-dimethylphenyl)-4-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=CN(c2cc(C)cc(C)c2)C=C(C(=O)OCC)C1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H26F3NO4/c1-5-33-24(31)21-14-30(20-11-16(3)10-17(4)12-20)15-22(25(32)34-6-2)23(21)18-8-7-9-19(13-18)26(27,28)29/h7-15,23H,5-6H2,1-4H3
InChIKeyNGUHQVFMYYDSGC-UHFFFAOYSA-N
MW473.49 g/mol
LogP5.82
Rot. Bonds6

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

diethyl 1-(3,5-dimethylphenyl)-4-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate (PubChem CID 1202704) has the molecular formula C26H26F3NO4 and a molecular weight of 473.49 g/mol. Its IUPAC name is diethyl 1-(3,5-dimethylphenyl)-4-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-(3,5-dimethylphenyl)-4-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
PubChem CID1202704
Molecular FormulaC26H26F3NO4
Molecular Weight473.49 g/mol
Exact Mass473.18
IUPAC Namediethyl 1-(3,5-dimethylphenyl)-4-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=CN(c2cc(C)cc(C)c2)C=C(C(=O)OCC)C1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H26F3NO4/c1-5-33-24(31)21-14-30(20-11-16(3)10-17(4)12-20)15-22(25(32)34-6-2)23(21)18-8-7-9-19(13-18)26(27,28)29/h7-15,23H,5-6H2,1-4H3
InChIKeyNGUHQVFMYYDSGC-UHFFFAOYSA-N
XLogP5.82
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.49
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of diethyl 1-(3,5-dimethylphenyl)-4-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 1-(3,5-dimethylphenyl)-4-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate (CID 1202704) is diethyl 1-(3,5-dimethylphenyl)-4-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 1-(3,5-dimethylphenyl)-4-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 1-(3,5-dimethylphenyl)-4-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate is CCOC(=O)C1=CN(c2cc(C)cc(C)c2)C=C(C(=O)OCC)C1c1cccc(C(F)(F)F)c1.
What is the InChIKey of diethyl 1-(3,5-dimethylphenyl)-4-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate?
The InChIKey is NGUHQVFMYYDSGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3NO4/c1-5-33-24(31)21-14-30(20-11-16(3)10-17(4)12-20)15-22(25(32)34-6-2)23(21)18-8-7-9-19(13-18)26(27,28)29/h7-15,23H,5-6H2,1-4H3.
What are the key properties of diethyl 1-(3,5-dimethylphenyl)-4-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate?
diethyl 1-(3,5-dimethylphenyl)-4-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate has a molecular weight of 473.49 g/mol, XLogP of 5.82, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-(3,5-dimethylphenyl)-4-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 1202704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).