About N-butyl-4-(4-cyanophenyl)-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide
N-butyl-4-(4-cyanophenyl)-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide (PubChem CID 58638593) has the molecular formula C26H23F3N4O2
and a molecular weight of 480.49 g/mol. Its IUPAC name is N-butyl-4-(4-cyanophenyl)-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide.
Molecular Properties
| Compound Name | N-butyl-4-(4-cyanophenyl)-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide |
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| PubChem CID | 58638593 |
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| Molecular Formula | C26H23F3N4O2 |
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| Molecular Weight | 480.49 g/mol |
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| Exact Mass | 480.18 |
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| IUPAC Name | N-butyl-4-(4-cyanophenyl)-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide |
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| SMILES | [C-]#[N+]C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)C(C(=O)NCCCC)C1c1ccc(C#N)cc1 |
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| InChI | InChI=1S/C26H23F3N4O2/c1-4-5-13-32-24(34)22-21(18-11-9-17(15-30)10-12-18)23(31-3)16(2)33(25(22)35)20-8-6-7-19(14-20)26(27,28)29/h6-12,14,21-22H,4-5,13H2,1-2H3,(H,32,34) |
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| InChIKey | ZKSZGLDFCHHEHD-UHFFFAOYSA-N |
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| XLogP | 5.39 |
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| TPSA | 77.56 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 480.49 |
| LogP ≤ 5 | 5.39 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 N-butyl-4-(4-cyanophenyl)-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide?
The IUPAC name of N-butyl-4-(4-cyanophenyl)-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide (CID 58638593) is N-butyl-4-(4-cyanophenyl)-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide.
What is the SMILES notation for N-butyl-4-(4-cyanophenyl)-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide?
The canonical SMILES for N-butyl-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(=O)NCCCC)C1c1ccc(C#N)cc1.
What is the InChIKey of N-butyl-4-(4-cyanophenyl)-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide?
The InChIKey is ZKSZGLDFCHHEHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N4O2/c1-4-5-13-32-24(34)22-21(18-11-9-17(15-30)10-12-18)23(31-3)16(2)33(25(22)35)20-8-6-7-19(14-20)26(27,28)29/h6-12,14,21-22H,4-5,13H2,1-2H3,(H,32,34).
What are the key properties of N-butyl-4-(4-cyanophenyl)-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide?
N-butyl-4-(4-cyanophenyl)-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide has a molecular weight of 480.49 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-(4-cyanophenyl)-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide is sourced from PubChem (CID 58638593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).