diethyl 2-formyl-6-methyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate

C20H22F3NO5 — CID 57023225

IUPACdiethyl 2-formyl-6-methyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1C(C)=NC(C=O)C(C(=O)OCC)C1c1ccccc1C(F)(F)F
InChIInChI=1S/C20H22F3NO5/c1-4-28-18(26)15-11(3)24-14(10-25)17(19(27)29-5-2)16(15)12-8-6-7-9-13(12)20(21,22)23/h6-10,14-17H,4-5H2,1-3H3
InChIKeyVNTBKCIYXAOXDV-UHFFFAOYSA-N
MW413.39 g/mol
LogP3.19
Rot. Bonds6

About diethyl 2-formyl-6-methyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate

diethyl 2-formyl-6-methyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate (PubChem CID 57023225) has the molecular formula C20H22F3NO5 and a molecular weight of 413.39 g/mol. Its IUPAC name is diethyl 2-formyl-6-methyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-formyl-6-methyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate
PubChem CID57023225
Molecular FormulaC20H22F3NO5
Molecular Weight413.39 g/mol
Exact Mass413.15
IUPAC Namediethyl 2-formyl-6-methyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1C(C)=NC(C=O)C(C(=O)OCC)C1c1ccccc1C(F)(F)F
InChIInChI=1S/C20H22F3NO5/c1-4-28-18(26)15-11(3)24-14(10-25)17(19(27)29-5-2)16(15)12-8-6-7-9-13(12)20(21,22)23/h6-10,14-17H,4-5H2,1-3H3
InChIKeyVNTBKCIYXAOXDV-UHFFFAOYSA-N
XLogP3.19
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.39
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-formyl-6-methyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 2-formyl-6-methyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate (CID 57023225) is diethyl 2-formyl-6-methyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 2-formyl-6-methyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 2-formyl-6-methyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate is CCOC(=O)C1C(C)=NC(C=O)C(C(=O)OCC)C1c1ccccc1C(F)(F)F.
What is the InChIKey of diethyl 2-formyl-6-methyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate?
The InChIKey is VNTBKCIYXAOXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3NO5/c1-4-28-18(26)15-11(3)24-14(10-25)17(19(27)29-5-2)16(15)12-8-6-7-9-13(12)20(21,22)23/h6-10,14-17H,4-5H2,1-3H3.
What are the key properties of diethyl 2-formyl-6-methyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate?
diethyl 2-formyl-6-methyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate has a molecular weight of 413.39 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-formyl-6-methyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 57023225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).