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

C31H35F3N2O4 — CID 20561407

IUPACdiethyl 2,6-dimethyl-1-[N-(2-methylpropyl)-C-phenylcarbonimidoyl]-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)N(/C(=N/CC(C)C)c2ccccc2)C(C)=C(C(=O)OCC)C1c1ccccc1C(F)(F)F
InChIInChI=1S/C31H35F3N2O4/c1-7-39-29(37)25-20(5)36(28(35-18-19(3)4)22-14-10-9-11-15-22)21(6)26(30(38)40-8-2)27(25)23-16-12-13-17-24(23)31(32,33)34/h9-17,19,27H,7-8,18H2,1-6H3/b35-28+
InChIKeyDWPXZDSAPHLQGG-AWQADKOQSA-N
MW556.63 g/mol
LogP6.88
Rot. Bonds8

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

diethyl 2,6-dimethyl-1-[N-(2-methylpropyl)-C-phenylcarbonimidoyl]-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate (PubChem CID 20561407) has the molecular formula C31H35F3N2O4 and a molecular weight of 556.63 g/mol. Its IUPAC name is diethyl 2,6-dimethyl-1-[N-(2-methylpropyl)-C-phenylcarbonimidoyl]-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 2,6-dimethyl-1-[N-(2-methylpropyl)-C-phenylcarbonimidoyl]-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
PubChem CID20561407
Molecular FormulaC31H35F3N2O4
Molecular Weight556.63 g/mol
Exact Mass556.25
IUPAC Namediethyl 2,6-dimethyl-1-[N-(2-methylpropyl)-C-phenylcarbonimidoyl]-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)N(/C(=N/CC(C)C)c2ccccc2)C(C)=C(C(=O)OCC)C1c1ccccc1C(F)(F)F
InChIInChI=1S/C31H35F3N2O4/c1-7-39-29(37)25-20(5)36(28(35-18-19(3)4)22-14-10-9-11-15-22)21(6)26(30(38)40-8-2)27(25)23-16-12-13-17-24(23)31(32,33)34/h9-17,19,27H,7-8,18H2,1-6H3/b35-28+
InChIKeyDWPXZDSAPHLQGG-AWQADKOQSA-N
XLogP6.88
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.63
LogP ≤ 56.88
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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Frequently Asked Questions

What is the IUPAC name of diethyl 2,6-dimethyl-1-[N-(2-methylpropyl)-C-phenylcarbonimidoyl]-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 2,6-dimethyl-1-[N-(2-methylpropyl)-C-phenylcarbonimidoyl]-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate (CID 20561407) is diethyl 2,6-dimethyl-1-[N-(2-methylpropyl)-C-phenylcarbonimidoyl]-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 2,6-dimethyl-1-[N-(2-methylpropyl)-C-phenylcarbonimidoyl]-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 2,6-dimethyl-1-[N-(2-methylpropyl)-C-phenylcarbonimidoyl]-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)N(/C(=N/CC(C)C)c2ccccc2)C(C)=C(C(=O)OCC)C1c1ccccc1C(F)(F)F.
What is the InChIKey of diethyl 2,6-dimethyl-1-[N-(2-methylpropyl)-C-phenylcarbonimidoyl]-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate?
The InChIKey is DWPXZDSAPHLQGG-AWQADKOQSA-N. The full InChI is InChI=1S/C31H35F3N2O4/c1-7-39-29(37)25-20(5)36(28(35-18-19(3)4)22-14-10-9-11-15-22)21(6)26(30(38)40-8-2)27(25)23-16-12-13-17-24(23)31(32,33)34/h9-17,19,27H,7-8,18H2,1-6H3/b35-28+.
What are the key properties of diethyl 2,6-dimethyl-1-[N-(2-methylpropyl)-C-phenylcarbonimidoyl]-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate?
diethyl 2,6-dimethyl-1-[N-(2-methylpropyl)-C-phenylcarbonimidoyl]-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate has a molecular weight of 556.63 g/mol, XLogP of 6.88, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,6-dimethyl-1-[N-(2-methylpropyl)-C-phenylcarbonimidoyl]-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 20561407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).