diethyl 1-[N-(2,2-dimethylpropyl)-C-phenylcarbonimidoyl]-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate

C32H37F3N2O4 — CID 20561391

IUPACdiethyl 1-[N-(2,2-dimethylpropyl)-C-phenylcarbonimidoyl]-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)N(/C(=N/CC(C)(C)C)c2ccccc2)C(C)=C(C(=O)OCC)C1c1ccccc1C(F)(F)F
InChIInChI=1S/C32H37F3N2O4/c1-8-40-29(38)25-20(3)37(28(36-19-31(5,6)7)22-15-11-10-12-16-22)21(4)26(30(39)41-9-2)27(25)23-17-13-14-18-24(23)32(33,34)35/h10-18,27H,8-9,19H2,1-7H3/b36-28+
InChIKeyJYBFCGBLYDCIJN-FDEZRRJOSA-N
MW570.65 g/mol
LogP7.27
Rot. Bonds7

About diethyl 1-[N-(2,2-dimethylpropyl)-C-phenylcarbonimidoyl]-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate

diethyl 1-[N-(2,2-dimethylpropyl)-C-phenylcarbonimidoyl]-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate (PubChem CID 20561391) has the molecular formula C32H37F3N2O4 and a molecular weight of 570.65 g/mol. Its IUPAC name is diethyl 1-[N-(2,2-dimethylpropyl)-C-phenylcarbonimidoyl]-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-[N-(2,2-dimethylpropyl)-C-phenylcarbonimidoyl]-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
PubChem CID20561391
Molecular FormulaC32H37F3N2O4
Molecular Weight570.65 g/mol
Exact Mass570.27
IUPAC Namediethyl 1-[N-(2,2-dimethylpropyl)-C-phenylcarbonimidoyl]-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)N(/C(=N/CC(C)(C)C)c2ccccc2)C(C)=C(C(=O)OCC)C1c1ccccc1C(F)(F)F
InChIInChI=1S/C32H37F3N2O4/c1-8-40-29(38)25-20(3)37(28(36-19-31(5,6)7)22-15-11-10-12-16-22)21(4)26(30(39)41-9-2)27(25)23-17-13-14-18-24(23)32(33,34)35/h10-18,27H,8-9,19H2,1-7H3/b36-28+
InChIKeyJYBFCGBLYDCIJN-FDEZRRJOSA-N
XLogP7.27
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.65
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

diethyl 4-(2-methoxyphenyl)-1-[N-(2-methoxyphenyl)-C-phenylcarbonimidoyl]-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate
CID 20561406
6-cyano-5-ethoxycarbonyl-2-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid;hydrochloride
CID 70070529
diethyl 2-(2-hydroxyiminoethyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 86738468
ethyl (6S)-3-cyclopropyl-4-methyl-2-oxo-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 8651050
diethyl 2-(benzenesulfinylmethyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 15050308
3-O-ethyl 5-O-methyl 2-(hydroxymethyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 139655403
diethyl 2-methyl-6-(phenylmethoxycarbonylamino)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 13393047
diethyl 2-(diethoxyphosphorylmethyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 14364297
dimethyl 2,6-diethyl-1-methyl-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
CID 71575868
ethyl 6-methyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate
CID 135583959
ethyl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate
CID 3754011
ethyl (4S)-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate
CID 1488610

Frequently Asked Questions

What is the IUPAC name of diethyl 1-[N-(2,2-dimethylpropyl)-C-phenylcarbonimidoyl]-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 1-[N-(2,2-dimethylpropyl)-C-phenylcarbonimidoyl]-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate (CID 20561391) is diethyl 1-[N-(2,2-dimethylpropyl)-C-phenylcarbonimidoyl]-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 1-[N-(2,2-dimethylpropyl)-C-phenylcarbonimidoyl]-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 1-[N-(2,2-dimethylpropyl)-C-phenylcarbonimidoyl]-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)N(/C(=N/CC(C)(C)C)c2ccccc2)C(C)=C(C(=O)OCC)C1c1ccccc1C(F)(F)F.
What is the InChIKey of diethyl 1-[N-(2,2-dimethylpropyl)-C-phenylcarbonimidoyl]-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate?
The InChIKey is JYBFCGBLYDCIJN-FDEZRRJOSA-N. The full InChI is InChI=1S/C32H37F3N2O4/c1-8-40-29(38)25-20(3)37(28(36-19-31(5,6)7)22-15-11-10-12-16-22)21(4)26(30(39)41-9-2)27(25)23-17-13-14-18-24(23)32(33,34)35/h10-18,27H,8-9,19H2,1-7H3/b36-28+.
What are the key properties of diethyl 1-[N-(2,2-dimethylpropyl)-C-phenylcarbonimidoyl]-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate?
diethyl 1-[N-(2,2-dimethylpropyl)-C-phenylcarbonimidoyl]-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate has a molecular weight of 570.65 g/mol, XLogP of 7.27, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-[N-(2,2-dimethylpropyl)-C-phenylcarbonimidoyl]-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 20561391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).