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

C29H31F3N2O4 — CID 20561390

IUPACdiethyl 1-(N-ethyl-C-phenylcarbonimidoyl)-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
SMILESCC/N=C(\c1ccccc1)N1C(C)=C(C(=O)OCC)C(c2ccccc2C(F)(F)F)C(C(=O)OCC)=C1C
InChIInChI=1S/C29H31F3N2O4/c1-6-33-26(20-14-10-9-11-15-20)34-18(4)23(27(35)37-7-2)25(24(19(34)5)28(36)38-8-3)21-16-12-13-17-22(21)29(30,31)32/h9-17,25H,6-8H2,1-5H3/b33-26+
InChIKeyALENIAFMFANHTD-MHTZHOPKSA-N
MW528.57 g/mol
LogP6.25
Rot. Bonds7

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

diethyl 1-(N-ethyl-C-phenylcarbonimidoyl)-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate (PubChem CID 20561390) has the molecular formula C29H31F3N2O4 and a molecular weight of 528.57 g/mol. Its IUPAC name is diethyl 1-(N-ethyl-C-phenylcarbonimidoyl)-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-(N-ethyl-C-phenylcarbonimidoyl)-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
PubChem CID20561390
Molecular FormulaC29H31F3N2O4
Molecular Weight528.57 g/mol
Exact Mass528.22
IUPAC Namediethyl 1-(N-ethyl-C-phenylcarbonimidoyl)-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
SMILESCC/N=C(\c1ccccc1)N1C(C)=C(C(=O)OCC)C(c2ccccc2C(F)(F)F)C(C(=O)OCC)=C1C
InChIInChI=1S/C29H31F3N2O4/c1-6-33-26(20-14-10-9-11-15-20)34-18(4)23(27(35)37-7-2)25(24(19(34)5)28(36)38-8-3)21-16-12-13-17-22(21)29(30,31)32/h9-17,25H,6-8H2,1-5H3/b33-26+
InChIKeyALENIAFMFANHTD-MHTZHOPKSA-N
XLogP6.25
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.57
LogP ≤ 56.25
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 1-(N-ethyl-C-phenylcarbonimidoyl)-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 1-(N-ethyl-C-phenylcarbonimidoyl)-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate (CID 20561390) is diethyl 1-(N-ethyl-C-phenylcarbonimidoyl)-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 1-(N-ethyl-C-phenylcarbonimidoyl)-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 1-(N-ethyl-C-phenylcarbonimidoyl)-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate is CC/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 1-(N-ethyl-C-phenylcarbonimidoyl)-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate?
The InChIKey is ALENIAFMFANHTD-MHTZHOPKSA-N. The full InChI is InChI=1S/C29H31F3N2O4/c1-6-33-26(20-14-10-9-11-15-20)34-18(4)23(27(35)37-7-2)25(24(19(34)5)28(36)38-8-3)21-16-12-13-17-22(21)29(30,31)32/h9-17,25H,6-8H2,1-5H3/b33-26+.
What are the key properties of diethyl 1-(N-ethyl-C-phenylcarbonimidoyl)-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate?
diethyl 1-(N-ethyl-C-phenylcarbonimidoyl)-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate has a molecular weight of 528.57 g/mol, XLogP of 6.25, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-(N-ethyl-C-phenylcarbonimidoyl)-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 20561390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).