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

C28H29F3N2O4 — CID 12800787

IUPACdiethyl 2,6-dimethyl-1-(N-methyl-C-phenylcarbonimidoyl)-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)N(/C(=N/C)c2ccccc2)C(C)=C(C(=O)OCC)C1c1ccccc1C(F)(F)F
InChIInChI=1S/C28H29F3N2O4/c1-6-36-26(34)22-17(3)33(25(32-5)19-13-9-8-10-14-19)18(4)23(27(35)37-7-2)24(22)20-15-11-12-16-21(20)28(29,30)31/h8-16,24H,6-7H2,1-5H3/b32-25+
InChIKeyMKJNUZVBPXVZHM-WGPBWIAQSA-N
MW514.54 g/mol
LogP5.86
Rot. Bonds6

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

diethyl 2,6-dimethyl-1-(N-methyl-C-phenylcarbonimidoyl)-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate (PubChem CID 12800787) has the molecular formula C28H29F3N2O4 and a molecular weight of 514.54 g/mol. Its IUPAC name is diethyl 2,6-dimethyl-1-(N-methyl-C-phenylcarbonimidoyl)-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 2,6-dimethyl-1-(N-methyl-C-phenylcarbonimidoyl)-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
PubChem CID12800787
Molecular FormulaC28H29F3N2O4
Molecular Weight514.54 g/mol
Exact Mass514.21
IUPAC Namediethyl 2,6-dimethyl-1-(N-methyl-C-phenylcarbonimidoyl)-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)N(/C(=N/C)c2ccccc2)C(C)=C(C(=O)OCC)C1c1ccccc1C(F)(F)F
InChIInChI=1S/C28H29F3N2O4/c1-6-36-26(34)22-17(3)33(25(32-5)19-13-9-8-10-14-19)18(4)23(27(35)37-7-2)24(22)20-15-11-12-16-21(20)28(29,30)31/h8-16,24H,6-7H2,1-5H3/b32-25+
InChIKeyMKJNUZVBPXVZHM-WGPBWIAQSA-N
XLogP5.86
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.54
LogP ≤ 55.86
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-methyl-C-phenylcarbonimidoyl)-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 2,6-dimethyl-1-(N-methyl-C-phenylcarbonimidoyl)-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate (CID 12800787) is diethyl 2,6-dimethyl-1-(N-methyl-C-phenylcarbonimidoyl)-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 2,6-dimethyl-1-(N-methyl-C-phenylcarbonimidoyl)-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 2,6-dimethyl-1-(N-methyl-C-phenylcarbonimidoyl)-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)N(/C(=N/C)c2ccccc2)C(C)=C(C(=O)OCC)C1c1ccccc1C(F)(F)F.
What is the InChIKey of diethyl 2,6-dimethyl-1-(N-methyl-C-phenylcarbonimidoyl)-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate?
The InChIKey is MKJNUZVBPXVZHM-WGPBWIAQSA-N. The full InChI is InChI=1S/C28H29F3N2O4/c1-6-36-26(34)22-17(3)33(25(32-5)19-13-9-8-10-14-19)18(4)23(27(35)37-7-2)24(22)20-15-11-12-16-21(20)28(29,30)31/h8-16,24H,6-7H2,1-5H3/b32-25+.
What are the key properties of diethyl 2,6-dimethyl-1-(N-methyl-C-phenylcarbonimidoyl)-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate?
diethyl 2,6-dimethyl-1-(N-methyl-C-phenylcarbonimidoyl)-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate has a molecular weight of 514.54 g/mol, XLogP of 5.86, 6 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-methyl-C-phenylcarbonimidoyl)-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 12800787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).