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

C20H24F3NO4 — CID 54227963

IUPACdiethyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1C(C)=NC(C)C(C(=O)OCC)C1c1ccccc1C(F)(F)F
InChIInChI=1S/C20H24F3NO4/c1-5-27-18(25)15-11(3)24-12(4)16(19(26)28-6-2)17(15)13-9-7-8-10-14(13)20(21,22)23/h7-11,15-17H,5-6H2,1-4H3
InChIKeyQHEVFZOZOPENML-UHFFFAOYSA-N
MW399.41 g/mol
LogP4.01
Rot. Bonds5

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

diethyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate (PubChem CID 54227963) has the molecular formula C20H24F3NO4 and a molecular weight of 399.41 g/mol. Its IUPAC name is diethyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate
PubChem CID54227963
Molecular FormulaC20H24F3NO4
Molecular Weight399.41 g/mol
Exact Mass399.17
IUPAC Namediethyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1C(C)=NC(C)C(C(=O)OCC)C1c1ccccc1C(F)(F)F
InChIInChI=1S/C20H24F3NO4/c1-5-27-18(25)15-11(3)24-12(4)16(19(26)28-6-2)17(15)13-9-7-8-10-14(13)20(21,22)23/h7-11,15-17H,5-6H2,1-4H3
InChIKeyQHEVFZOZOPENML-UHFFFAOYSA-N
XLogP4.01
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

cyclopentyl 2-methyl-6-oxo-4-[2-(trifluoromethyl)phenyl]-4,5-dihydro-3H-pyridine-3-carboxylate
CID 145917268
methyl 2-methyl-6-oxo-4-[2-(trifluoromethyl)phenyl]-4,5-dihydro-3H-pyridine-3-carboxylate
CID 145921123
3-acetyl-2-methyl-4-[2-(trifluoromethyl)phenyl]-4,4a,7,7a-tetrahydro-3H-furo[3,4-b]pyridin-5-one
CID 20272963
Methyl 3-cyano-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-5-carboxylate
CID 53836632
Dimethyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate
CID 54355313
Dibutyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate
CID 54521563
2-Methoxyethyl 3-cyano-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-5-carboxylate
CID 56607522
2,6-Dimethyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylic acid
CID 56611758
Dimethyl 4-(3-chloro-2-fluorophenyl)-2,6-dimethyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate
CID 56613216
3-ethyl-4-(4-fluorophenyl)-6-methyl-2-propan-2-yl-4,5-dihydro-2H-pyridine-3,5-dicarboxylic acid
CID 56992940
2-Formyl-3-methoxycarbonyl-6-methyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-5-carboxylic acid
CID 57001235
Diethyl 6-methyl-4-[2-(trifluoromethyl)phenyl]-4,5-dihydropyridazine-3,5-dicarboxylate
CID 57007798

Frequently Asked Questions

What is the IUPAC name of diethyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate (CID 54227963) is diethyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate is CCOC(=O)C1C(C)=NC(C)C(C(=O)OCC)C1c1ccccc1C(F)(F)F.
What is the InChIKey of diethyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate?
The InChIKey is QHEVFZOZOPENML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3NO4/c1-5-27-18(25)15-11(3)24-12(4)16(19(26)28-6-2)17(15)13-9-7-8-10-14(13)20(21,22)23/h7-11,15-17H,5-6H2,1-4H3.
What are the key properties of diethyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate?
diethyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate has a molecular weight of 399.41 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 54227963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).