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

C23H19F3N4O4 — CID 58638587

IUPACN-ethyl-5-isocyano-6-methyl-4-(4-nitrophenyl)-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([N+](=O)[O-])cc1
InChIInChI=1S/C23H19F3N4O4/c1-4-28-21(31)19-18(14-8-10-16(11-9-14)30(33)34)20(27-3)13(2)29(22(19)32)17-7-5-6-15(12-17)23(24,25)26/h5-12,18-19H,4H2,1-2H3,(H,28,31)
InChIKeyDWOCVAMQYWQNRS-UHFFFAOYSA-N
MW472.42 g/mol
LogP4.65
Rot. Bonds5

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

N-ethyl-5-isocyano-6-methyl-4-(4-nitrophenyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide (PubChem CID 58638587) has the molecular formula C23H19F3N4O4 and a molecular weight of 472.42 g/mol. Its IUPAC name is N-ethyl-5-isocyano-6-methyl-4-(4-nitrophenyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide.

Molecular Properties

Compound NameN-ethyl-5-isocyano-6-methyl-4-(4-nitrophenyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide
PubChem CID58638587
Molecular FormulaC23H19F3N4O4
Molecular Weight472.42 g/mol
Exact Mass472.14
IUPAC NameN-ethyl-5-isocyano-6-methyl-4-(4-nitrophenyl)-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([N+](=O)[O-])cc1
InChIInChI=1S/C23H19F3N4O4/c1-4-28-21(31)19-18(14-8-10-16(11-9-14)30(33)34)20(27-3)13(2)29(22(19)32)17-7-5-6-15(12-17)23(24,25)26/h5-12,18-19H,4H2,1-2H3,(H,28,31)
InChIKeyDWOCVAMQYWQNRS-UHFFFAOYSA-N
XLogP4.65
TPSA96.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.42
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[4-(4-cyanophenyl)-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carbonyl]amino]propanoate
CID 58638647
5-cyano-4-(4-cyanophenyl)-N-ethyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide
CID 71192027
5-cyano-4-(6-cyano-3-pyridinyl)-N-ethyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide
CID 67559501
4-(4-cyanophenyl)-2-imino-5-isocyano-N,N,6-trimethyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide
CID 58885243
5-acetyl-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-3,4-dihydropyridine-3-carboxamide
CID 59666182
5-acetyl-4-(4-cyanophenyl)-N-[(4,6-dimethylpyrimidin-2-yl)methyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide
CID 59666216
1-(3-chlorophenyl)-4-(4-cyanophenyl)-5-isocyano-6-methyl-2-oxo-3,4-dihydropyridine-3-carboxamide
CID 58638633
5-acetyl-4-(4-cyanophenyl)-N-[3-(2-methoxyethoxy)propyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide
CID 11410350
5-cyano-4-(4-cyanophenyl)-6-methyl-N-(3-morpholin-4-yl-3-oxopropyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide
CID 67558766
5-acetyl-4-(4-cyanophenyl)-N-(2,4-dimethylphenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide
CID 59666200
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
5-cyano-4-(4-cyanophenyl)-6-methyl-N-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide
CID 71191975

Frequently Asked Questions

What is the IUPAC name of N-ethyl-5-isocyano-6-methyl-4-(4-nitrophenyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide?
The IUPAC name of N-ethyl-5-isocyano-6-methyl-4-(4-nitrophenyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide (CID 58638587) is N-ethyl-5-isocyano-6-methyl-4-(4-nitrophenyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide.
What is the SMILES notation for N-ethyl-5-isocyano-6-methyl-4-(4-nitrophenyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide?
The canonical SMILES for N-ethyl-5-isocyano-6-methyl-4-(4-nitrophenyl)-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([N+](=O)[O-])cc1.
What is the InChIKey of N-ethyl-5-isocyano-6-methyl-4-(4-nitrophenyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide?
The InChIKey is DWOCVAMQYWQNRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N4O4/c1-4-28-21(31)19-18(14-8-10-16(11-9-14)30(33)34)20(27-3)13(2)29(22(19)32)17-7-5-6-15(12-17)23(24,25)26/h5-12,18-19H,4H2,1-2H3,(H,28,31).
What are the key properties of N-ethyl-5-isocyano-6-methyl-4-(4-nitrophenyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide?
N-ethyl-5-isocyano-6-methyl-4-(4-nitrophenyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide has a molecular weight of 472.42 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5-isocyano-6-methyl-4-(4-nitrophenyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide is sourced from PubChem (CID 58638587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).