diethyl 4-(4-cyanophenyl)-6-ethyl-2-imino-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate

C27H26F3N3O4 — CID 91357632

IUPACdiethyl 4-(4-cyanophenyl)-6-ethyl-2-imino-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
SMILES[H]/N=C1\C(C(=O)OCC)C(c2ccc(C#N)cc2)C(C(=O)OCC)=C(CC)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H26F3N3O4/c1-4-20-22(25(34)36-5-2)21(17-12-10-16(15-31)11-13-17)23(26(35)37-6-3)24(32)33(20)19-9-7-8-18(14-19)27(28,29)30/h7-14,21,23,32H,4-6H2,1-3H3/b32-24+
InChIKeyAIUZQGBWWBAHCI-FEZSWGLMSA-N
MW513.52 g/mol
LogP5.56
Rot. Bonds7

About diethyl 4-(4-cyanophenyl)-6-ethyl-2-imino-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate

diethyl 4-(4-cyanophenyl)-6-ethyl-2-imino-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 91357632) has the molecular formula C27H26F3N3O4 and a molecular weight of 513.52 g/mol. Its IUPAC name is diethyl 4-(4-cyanophenyl)-6-ethyl-2-imino-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-(4-cyanophenyl)-6-ethyl-2-imino-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
PubChem CID91357632
Molecular FormulaC27H26F3N3O4
Molecular Weight513.52 g/mol
Exact Mass513.19
IUPAC Namediethyl 4-(4-cyanophenyl)-6-ethyl-2-imino-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
SMILES[H]/N=C1\C(C(=O)OCC)C(c2ccc(C#N)cc2)C(C(=O)OCC)=C(CC)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H26F3N3O4/c1-4-20-22(25(34)36-5-2)21(17-12-10-16(15-31)11-13-17)23(26(35)37-6-3)24(32)33(20)19-9-7-8-18(14-19)27(28,29)30/h7-14,21,23,32H,4-6H2,1-3H3/b32-24+
InChIKeyAIUZQGBWWBAHCI-FEZSWGLMSA-N
XLogP5.56
TPSA103.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.52
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

triethyl 4-(4-cyanophenyl)-2-imino-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5,6-tricarboxylate
CID 90822757
3-O-ethyl 5-O-(2-trimethylsilylethyl) 4-(4-cyanophenyl)-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 90707624
ethyl 4-(4-cyanophenyl)-2-imino-6-methyl-3-(propylcarbamoyl)-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate
CID 90739320
3-O-butyl 5-O-(2-methoxyethyl) 4-(4-cyanophenyl)-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 91074741
diethyl 4-(5-cyano-1-benzofuran-2-yl)-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 91410311
3-carbamoyl-4-(4-cyanophenyl)-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylic acid
CID 91457896
ethyl 5-acetyl-4-(4-cyanophenyl)-2-imino-1-[3-methoxy-5-(trifluoromethyl)phenyl]-6-methyl-3,4-dihydropyridine-3-carboxylate
CID 90754906
diethyl 4-(4-cyanophenyl)-2-(ethylcarbamoylimino)-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 91218926
3-acetyl-4-(4-cyanophenyl)-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carbonitrile
CID 90854549
ethyl 4-(4-cyanophenyl)-3-[di(propan-2-yl)carbamoyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate
CID 58638577
ethyl 2-amino-5-cyano-4-(4-cyanophenyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylate
CID 21110161
ethyl 4-(bromomethyl)-6-(4-cyanophenyl)-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 59218315

Frequently Asked Questions

What is the IUPAC name of diethyl 4-(4-cyanophenyl)-6-ethyl-2-imino-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 4-(4-cyanophenyl)-6-ethyl-2-imino-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate (CID 91357632) is diethyl 4-(4-cyanophenyl)-6-ethyl-2-imino-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 4-(4-cyanophenyl)-6-ethyl-2-imino-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 4-(4-cyanophenyl)-6-ethyl-2-imino-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate is [H]/N=C1\C(C(=O)OCC)C(c2ccc(C#N)cc2)C(C(=O)OCC)=C(CC)N1c1cccc(C(F)(F)F)c1.
What is the InChIKey of diethyl 4-(4-cyanophenyl)-6-ethyl-2-imino-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is AIUZQGBWWBAHCI-FEZSWGLMSA-N. The full InChI is InChI=1S/C27H26F3N3O4/c1-4-20-22(25(34)36-5-2)21(17-12-10-16(15-31)11-13-17)23(26(35)37-6-3)24(32)33(20)19-9-7-8-18(14-19)27(28,29)30/h7-14,21,23,32H,4-6H2,1-3H3/b32-24+.
What are the key properties of diethyl 4-(4-cyanophenyl)-6-ethyl-2-imino-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate?
diethyl 4-(4-cyanophenyl)-6-ethyl-2-imino-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 513.52 g/mol, XLogP of 5.56, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-(4-cyanophenyl)-6-ethyl-2-imino-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 91357632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).