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

C30H33F3N2O4 — CID 20561394

IUPACdiethyl 2,6-dimethyl-1-(C-phenyl-N-propylcarbonimidoyl)-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
SMILESCCC/N=C(\c1ccccc1)N1C(C)=C(C(=O)OCC)C(c2ccccc2C(F)(F)F)C(C(=O)OCC)=C1C
InChIInChI=1S/C30H33F3N2O4/c1-6-18-34-27(21-14-10-9-11-15-21)35-19(4)24(28(36)38-7-2)26(25(20(35)5)29(37)39-8-3)22-16-12-13-17-23(22)30(31,32)33/h9-17,26H,6-8,18H2,1-5H3/b34-27+
InChIKeyXHUCDNBRSXKJRP-DNGXXSEMSA-N
MW542.60 g/mol
LogP6.64
Rot. Bonds8

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

diethyl 2,6-dimethyl-1-(C-phenyl-N-propylcarbonimidoyl)-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate (PubChem CID 20561394) has the molecular formula C30H33F3N2O4 and a molecular weight of 542.60 g/mol. Its IUPAC name is diethyl 2,6-dimethyl-1-(C-phenyl-N-propylcarbonimidoyl)-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 2,6-dimethyl-1-(C-phenyl-N-propylcarbonimidoyl)-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
PubChem CID20561394
Molecular FormulaC30H33F3N2O4
Molecular Weight542.60 g/mol
Exact Mass542.24
IUPAC Namediethyl 2,6-dimethyl-1-(C-phenyl-N-propylcarbonimidoyl)-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
SMILESCCC/N=C(\c1ccccc1)N1C(C)=C(C(=O)OCC)C(c2ccccc2C(F)(F)F)C(C(=O)OCC)=C1C
InChIInChI=1S/C30H33F3N2O4/c1-6-18-34-27(21-14-10-9-11-15-21)35-19(4)24(28(36)38-7-2)26(25(20(35)5)29(37)39-8-3)22-16-12-13-17-23(22)30(31,32)33/h9-17,26H,6-8,18H2,1-5H3/b34-27+
InChIKeyXHUCDNBRSXKJRP-DNGXXSEMSA-N
XLogP6.64
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.60
LogP ≤ 56.64
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-(C-phenyl-N-propylcarbonimidoyl)-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 2,6-dimethyl-1-(C-phenyl-N-propylcarbonimidoyl)-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate (CID 20561394) is diethyl 2,6-dimethyl-1-(C-phenyl-N-propylcarbonimidoyl)-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 2,6-dimethyl-1-(C-phenyl-N-propylcarbonimidoyl)-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 2,6-dimethyl-1-(C-phenyl-N-propylcarbonimidoyl)-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate is CCC/N=C(\c1ccccc1)N1C(C)=C(C(=O)OCC)C(c2ccccc2C(F)(F)F)C(C(=O)OCC)=C1C.
What is the InChIKey of diethyl 2,6-dimethyl-1-(C-phenyl-N-propylcarbonimidoyl)-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate?
The InChIKey is XHUCDNBRSXKJRP-DNGXXSEMSA-N. The full InChI is InChI=1S/C30H33F3N2O4/c1-6-18-34-27(21-14-10-9-11-15-21)35-19(4)24(28(36)38-7-2)26(25(20(35)5)29(37)39-8-3)22-16-12-13-17-23(22)30(31,32)33/h9-17,26H,6-8,18H2,1-5H3/b34-27+.
What are the key properties of diethyl 2,6-dimethyl-1-(C-phenyl-N-propylcarbonimidoyl)-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate?
diethyl 2,6-dimethyl-1-(C-phenyl-N-propylcarbonimidoyl)-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate has a molecular weight of 542.60 g/mol, XLogP of 6.64, 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-(C-phenyl-N-propylcarbonimidoyl)-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 20561394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).