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

C24H19F3N4O2 — CID 58638576

IUPAC4-(4-cyanophenyl)-N-ethyl-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(=O)NCC)C1c1ccc(C#N)cc1
InChIInChI=1S/C24H19F3N4O2/c1-4-30-22(32)20-19(16-10-8-15(13-28)9-11-16)21(29-3)14(2)31(23(20)33)18-7-5-6-17(12-18)24(25,26)27/h5-12,19-20H,4H2,1-2H3,(H,30,32)
InChIKeyLWWZLLAHAXTIKD-UHFFFAOYSA-N
MW452.44 g/mol
LogP4.61
Rot. Bonds4

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

4-(4-cyanophenyl)-N-ethyl-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide (PubChem CID 58638576) has the molecular formula C24H19F3N4O2 and a molecular weight of 452.44 g/mol. Its IUPAC name is 4-(4-cyanophenyl)-N-ethyl-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide.

Molecular Properties

Compound Name4-(4-cyanophenyl)-N-ethyl-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide
PubChem CID58638576
Molecular FormulaC24H19F3N4O2
Molecular Weight452.44 g/mol
Exact Mass452.15
IUPAC Name4-(4-cyanophenyl)-N-ethyl-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(=O)NCC)C1c1ccc(C#N)cc1
InChIInChI=1S/C24H19F3N4O2/c1-4-30-22(32)20-19(16-10-8-15(13-28)9-11-16)21(29-3)14(2)31(23(20)33)18-7-5-6-17(12-18)24(25,26)27/h5-12,19-20H,4H2,1-2H3,(H,30,32)
InChIKeyLWWZLLAHAXTIKD-UHFFFAOYSA-N
XLogP4.61
TPSA77.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.44
LogP ≤ 54.61
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)-N-ethyl-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide?
The IUPAC name of 4-(4-cyanophenyl)-N-ethyl-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide (CID 58638576) is 4-(4-cyanophenyl)-N-ethyl-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide.
What is the SMILES notation for 4-(4-cyanophenyl)-N-ethyl-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide?
The canonical SMILES for 4-(4-cyanophenyl)-N-ethyl-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(=O)NCC)C1c1ccc(C#N)cc1.
What is the InChIKey of 4-(4-cyanophenyl)-N-ethyl-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide?
The InChIKey is LWWZLLAHAXTIKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N4O2/c1-4-30-22(32)20-19(16-10-8-15(13-28)9-11-16)21(29-3)14(2)31(23(20)33)18-7-5-6-17(12-18)24(25,26)27/h5-12,19-20H,4H2,1-2H3,(H,30,32).
What are the key properties of 4-(4-cyanophenyl)-N-ethyl-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide?
4-(4-cyanophenyl)-N-ethyl-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide has a molecular weight of 452.44 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyanophenyl)-N-ethyl-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide is sourced from PubChem (CID 58638576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).