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

C25H23F4NO4 — CID 3470627

IUPACdiethyl 1-[(4-fluorophenyl)methyl]-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=CN(Cc2ccc(F)cc2)C=C(C(=O)OCC)C1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H23F4NO4/c1-3-33-23(31)20-14-30(13-16-5-11-19(26)12-6-16)15-21(24(32)34-4-2)22(20)17-7-9-18(10-8-17)25(27,28)29/h5-12,14-15,22H,3-4,13H2,1-2H3
InChIKeyVROQSQDAVMLLRT-UHFFFAOYSA-N
MW477.45 g/mol
LogP5.34
Rot. Bonds7

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

diethyl 1-[(4-fluorophenyl)methyl]-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate (PubChem CID 3470627) has the molecular formula C25H23F4NO4 and a molecular weight of 477.45 g/mol. Its IUPAC name is diethyl 1-[(4-fluorophenyl)methyl]-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-[(4-fluorophenyl)methyl]-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
PubChem CID3470627
Molecular FormulaC25H23F4NO4
Molecular Weight477.45 g/mol
Exact Mass477.16
IUPAC Namediethyl 1-[(4-fluorophenyl)methyl]-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=CN(Cc2ccc(F)cc2)C=C(C(=O)OCC)C1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H23F4NO4/c1-3-33-23(31)20-14-30(13-16-5-11-19(26)12-6-16)15-21(24(32)34-4-2)22(20)17-7-9-18(10-8-17)25(27,28)29/h5-12,14-15,22H,3-4,13H2,1-2H3
InChIKeyVROQSQDAVMLLRT-UHFFFAOYSA-N
XLogP5.34
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.45
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)methyl]-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 1-[(4-fluorophenyl)methyl]-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate (CID 3470627) is diethyl 1-[(4-fluorophenyl)methyl]-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 1-[(4-fluorophenyl)methyl]-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 1-[(4-fluorophenyl)methyl]-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate is CCOC(=O)C1=CN(Cc2ccc(F)cc2)C=C(C(=O)OCC)C1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of diethyl 1-[(4-fluorophenyl)methyl]-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate?
The InChIKey is VROQSQDAVMLLRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F4NO4/c1-3-33-23(31)20-14-30(13-16-5-11-19(26)12-6-16)15-21(24(32)34-4-2)22(20)17-7-9-18(10-8-17)25(27,28)29/h5-12,14-15,22H,3-4,13H2,1-2H3.
What are the key properties of diethyl 1-[(4-fluorophenyl)methyl]-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate?
diethyl 1-[(4-fluorophenyl)methyl]-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate has a molecular weight of 477.45 g/mol, XLogP of 5.34, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-[(4-fluorophenyl)methyl]-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 3470627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).