4-(4-cyanophenyl)-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide

C22H15F3N4O2 — CID 58638581

IUPAC4-(4-cyanophenyl)-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide
SMILES[C-]#[N+]C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)C(C(N)=O)C1c1ccc(C#N)cc1
InChIInChI=1S/C22H15F3N4O2/c1-12-19(28-2)17(14-8-6-13(11-26)7-9-14)18(20(27)30)21(31)29(12)16-5-3-4-15(10-16)22(23,24)25/h3-10,17-18H,1H3,(H2,27,30)
InChIKeyAZALQTUUQSUHGI-UHFFFAOYSA-N
MW424.38 g/mol
LogP3.96
Rot. Bonds3

About 4-(4-cyanophenyl)-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide

4-(4-cyanophenyl)-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide (PubChem CID 58638581) has the molecular formula C22H15F3N4O2 and a molecular weight of 424.38 g/mol. Its IUPAC name is 4-(4-cyanophenyl)-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide.

Molecular Properties

Compound Name4-(4-cyanophenyl)-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide
PubChem CID58638581
Molecular FormulaC22H15F3N4O2
Molecular Weight424.38 g/mol
Exact Mass424.11
IUPAC Name4-(4-cyanophenyl)-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide
SMILES[C-]#[N+]C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)C(C(N)=O)C1c1ccc(C#N)cc1
InChIInChI=1S/C22H15F3N4O2/c1-12-19(28-2)17(14-8-6-13(11-26)7-9-14)18(20(27)30)21(31)29(12)16-5-3-4-15(10-16)22(23,24)25/h3-10,17-18H,1H3,(H2,27,30)
InChIKeyAZALQTUUQSUHGI-UHFFFAOYSA-N
XLogP3.96
TPSA91.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.38
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-cyanophenyl)-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide?
The IUPAC name of 4-(4-cyanophenyl)-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide (CID 58638581) is 4-(4-cyanophenyl)-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide.
What is the SMILES notation for 4-(4-cyanophenyl)-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide?
The canonical SMILES for 4-(4-cyanophenyl)-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide is [C-]#[N+]C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)C(C(N)=O)C1c1ccc(C#N)cc1.
What is the InChIKey of 4-(4-cyanophenyl)-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide?
The InChIKey is AZALQTUUQSUHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N4O2/c1-12-19(28-2)17(14-8-6-13(11-26)7-9-14)18(20(27)30)21(31)29(12)16-5-3-4-15(10-16)22(23,24)25/h3-10,17-18H,1H3,(H2,27,30).
What are the key properties of 4-(4-cyanophenyl)-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide?
4-(4-cyanophenyl)-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide has a molecular weight of 424.38 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyanophenyl)-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide is sourced from PubChem (CID 58638581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).