triethyl 4-(4-cyanophenyl)-2-imino-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5,6-tricarboxylate

C28H26F3N3O6 — CID 90822757

IUPACtriethyl 4-(4-cyanophenyl)-2-imino-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5,6-tricarboxylate
SMILES[H]/N=C1\C(C(=O)OCC)C(c2ccc(C#N)cc2)C(C(=O)OCC)=C(C(=O)OCC)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H26F3N3O6/c1-4-38-25(35)21-20(17-12-10-16(15-32)11-13-17)22(26(36)39-5-2)24(33)34(23(21)27(37)40-6-3)19-9-7-8-18(14-19)28(29,30)31/h7-14,20,22,33H,4-6H2,1-3H3/b33-24+
InChIKeyGUFHFTINTJRANY-IWBSIUBASA-N
MW557.53 g/mol
LogP4.72
Rot. Bonds8

About triethyl 4-(4-cyanophenyl)-2-imino-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5,6-tricarboxylate

triethyl 4-(4-cyanophenyl)-2-imino-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5,6-tricarboxylate (PubChem CID 90822757) has the molecular formula C28H26F3N3O6 and a molecular weight of 557.53 g/mol. Its IUPAC name is triethyl 4-(4-cyanophenyl)-2-imino-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5,6-tricarboxylate.

Molecular Properties

Compound Nametriethyl 4-(4-cyanophenyl)-2-imino-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5,6-tricarboxylate
PubChem CID90822757
Molecular FormulaC28H26F3N3O6
Molecular Weight557.53 g/mol
Exact Mass557.18
IUPAC Nametriethyl 4-(4-cyanophenyl)-2-imino-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5,6-tricarboxylate
SMILES[H]/N=C1\C(C(=O)OCC)C(c2ccc(C#N)cc2)C(C(=O)OCC)=C(C(=O)OCC)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H26F3N3O6/c1-4-38-25(35)21-20(17-12-10-16(15-32)11-13-17)22(26(36)39-5-2)24(33)34(23(21)27(37)40-6-3)19-9-7-8-18(14-19)28(29,30)31/h7-14,20,22,33H,4-6H2,1-3H3/b33-24+
InChIKeyGUFHFTINTJRANY-IWBSIUBASA-N
XLogP4.72
TPSA129.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.53
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

diethyl 4-(4-cyanophenyl)-6-ethyl-2-imino-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 91357632
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
3-O-ethyl 5-O-(2-hydroxyethyl) 2-amino-4-(4-cyanophenyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
CID 58922517

Frequently Asked Questions

What is the IUPAC name of triethyl 4-(4-cyanophenyl)-2-imino-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5,6-tricarboxylate?
The IUPAC name of triethyl 4-(4-cyanophenyl)-2-imino-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5,6-tricarboxylate (CID 90822757) is triethyl 4-(4-cyanophenyl)-2-imino-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5,6-tricarboxylate.
What is the SMILES notation for triethyl 4-(4-cyanophenyl)-2-imino-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5,6-tricarboxylate?
The canonical SMILES for triethyl 4-(4-cyanophenyl)-2-imino-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5,6-tricarboxylate is [H]/N=C1\C(C(=O)OCC)C(c2ccc(C#N)cc2)C(C(=O)OCC)=C(C(=O)OCC)N1c1cccc(C(F)(F)F)c1.
What is the InChIKey of triethyl 4-(4-cyanophenyl)-2-imino-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5,6-tricarboxylate?
The InChIKey is GUFHFTINTJRANY-IWBSIUBASA-N. The full InChI is InChI=1S/C28H26F3N3O6/c1-4-38-25(35)21-20(17-12-10-16(15-32)11-13-17)22(26(36)39-5-2)24(33)34(23(21)27(37)40-6-3)19-9-7-8-18(14-19)28(29,30)31/h7-14,20,22,33H,4-6H2,1-3H3/b33-24+.
What are the key properties of triethyl 4-(4-cyanophenyl)-2-imino-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5,6-tricarboxylate?
triethyl 4-(4-cyanophenyl)-2-imino-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5,6-tricarboxylate has a molecular weight of 557.53 g/mol, XLogP of 4.72, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl 4-(4-cyanophenyl)-2-imino-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5,6-tricarboxylate is sourced from PubChem (CID 90822757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).