C85H75Cl2F15MgN11NaO15 — CID 160545958
magnesium;sodium;2-anilino-N-methoxy-N-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;2-anilino-6-(trifluoromethyl)pyridine-3-carboxylic acid;1-[2-anilino-6-(trifluoromethyl)-3-pyridinyl]ethanone;carbanide;2-chloro-6-(trifluoromethyl)pyridine-3-carboxylic acid;methanolate;N-methoxymethanamine;methyl 4-[(E)-3-[2-anilino-6-(trifluoromethyl)-3-pyridinyl]-3-oxoprop-1-enyl]benzoate;methyl 4-formylbenzoate;chloride (PubChem CID 160545958) has the molecular formula C85H75Cl2F15MgN11NaO15 and a molecular weight of 1893.77 g/mol. Its IUPAC name is magnesium;sodium;2-anilino-N-methoxy-N-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;2-anilino-6-(trifluoromethyl)pyridine-3-carboxylic acid;1-[2-anilino-6-(trifluoromethyl)-3-pyridinyl]ethanone;carbanide;2-chloro-6-(trifluoromethyl)pyridine-3-carboxylic acid;methanolate;N-methoxymethanamine;methyl 4-[(E)-3-[2-anilino-6-(trifluoromethyl)-3-pyridinyl]-3-oxoprop-1-enyl]benzoate;methyl 4-formylbenzoate;chloride.
| Compound Name | magnesium;sodium;2-anilino-N-methoxy-N-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;2-anilino-6-(trifluoromethyl)pyridine-3-carboxylic acid;1-[2-anilino-6-(trifluoromethyl)-3-pyridinyl]ethanone;carbanide;2-chloro-6-(trifluoromethyl)pyridine-3-carboxylic acid;methanolate;N-methoxymethanamine;methyl 4-[(E)-3-[2-anilino-6-(trifluoromethyl)-3-pyridinyl]-3-oxoprop-1-enyl]benzoate;methyl 4-formylbenzoate;chloride |
|---|---|
| PubChem CID | 160545958 |
| Molecular Formula | C85H75Cl2F15MgN11NaO15 |
| Molecular Weight | 1893.77 g/mol |
| Exact Mass | 1891.43 |
| IUPAC Name | magnesium;sodium;2-anilino-N-methoxy-N-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;2-anilino-6-(trifluoromethyl)pyridine-3-carboxylic acid;1-[2-anilino-6-(trifluoromethyl)-3-pyridinyl]ethanone;carbanide;2-chloro-6-(trifluoromethyl)pyridine-3-carboxylic acid;methanolate;N-methoxymethanamine;methyl 4-[(E)-3-[2-anilino-6-(trifluoromethyl)-3-pyridinyl]-3-oxoprop-1-enyl]benzoate;methyl 4-formylbenzoate;chloride |
| SMILES | CC(=O)c1ccc(C(F)(F)F)nc1Nc1ccccc1.CNOC.COC(=O)c1ccc(/C=C/C(=O)c2ccc(C(F)(F)F)nc2Nc2ccccc2)cc1.COC(=O)c1ccc(C=O)cc1.CON(C)C(=O)c1ccc(C(F)(F)F)nc1Nc1ccccc1.C[O-].O=C(O)c1ccc(C(F)(F)F)nc1Cl.O=C(O)c1ccc(C(F)(F)F)nc1Nc1ccccc1.[CH3-].[Cl-].[Mg+2].[Na+] |
| InChI | InChI=1S/C23H17F3N2O3.C15H14F3N3O2.C14H11F3N2O.C13H9F3N2O2.C9H8O3.C7H3ClF3NO2.C2H7NO.CH3O.CH3.ClH.Mg.Na/c1-31-22(30)16-10-7-15(8-11-16)9-13-19(29)18-12-14-20(23(24,25)26)28-21(18)27-17-5-3-2-4-6-17;1-21(23-2)14(22)11-8-9-12(15(16,17)18)20-13(11)19-10-6-4-3-5-7-10;1-9(20)11-7-8-12(14(15,16)17)19-13(11)18-10-5-3-2-4-6-10;14-13(15,16)10-7-6-9(12(19)20)11(18-10)17-8-4-2-1-3-5-8;1-12-9(11)8-4-2-7(6-10)3-5-8;8-5-3(6(13)14)1-2-4(12-5)7(9,10)11;1-3-4-2;1-2;;;;/h2-14H,1H3,(H,27,28);3-9H,1-2H3,(H,19,20);2-8H,1H3,(H,18,19);1-7H,(H,17,18)(H,19,20);2-6H,1H3;1-2H,(H,13,14);3H,1-2H3;1H3;1H3;1H;;/q;;;;;;;2*-1;;+2;+1/p-1/b13-9+;;;;;;;;;;; |
| InChIKey | DDLCICJETCCGNM-UFJBNCKXSA-M |
| XLogP | 13.15 |
| TPSA | 364.84 Ų |
| H-Bond Donors | 7 |
| H-Bond Acceptors | 23 |
| Rotatable Bonds | 20 |
| Heavy Atoms | 130 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1893.77 |
| LogP ≤ 5 | 13.15 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 23 |
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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