C86H97Cl12F18N26O10P — CID 158100047
[7-chloro-3-(4-methylpiperazin-1-yl)-6-(trifluoromethyl)quinoxalin-2-yl]hydrazine;8-chloro-4-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline;4-chloro-5-(trifluoromethyl)benzene-1,2-diamine;6-chloro-7-(trifluoromethyl)-1,4-dihydroquinoxaline-2,3-dione;2,7-dichloro-3-(4-methylpiperazin-1-yl)-6-(trifluoromethyl)quinoxaline;diethoxymethoxyethane;diethyl oxalate;hydrazine;1-methylpiperazine;phosphoryl trichloride;2,3,6-trichloro-7-(trifluoromethyl)quinoxaline (PubChem CID 158100047) has the molecular formula C86H97Cl12F18N26O10P and a molecular weight of 2453.27 g/mol. Its IUPAC name is [7-chloro-3-(4-methylpiperazin-1-yl)-6-(trifluoromethyl)quinoxalin-2-yl]hydrazine;8-chloro-4-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline;4-chloro-5-(trifluoromethyl)benzene-1,2-diamine;6-chloro-7-(trifluoromethyl)-1,4-dihydroquinoxaline-2,3-dione;2,7-dichloro-3-(4-methylpiperazin-1-yl)-6-(trifluoromethyl)quinoxaline;diethoxymethoxyethane;diethyl oxalate;hydrazine;1-methylpiperazine;phosphoryl trichloride;2,3,6-trichloro-7-(trifluoromethyl)quinoxaline.
| Compound Name | [7-chloro-3-(4-methylpiperazin-1-yl)-6-(trifluoromethyl)quinoxalin-2-yl]hydrazine;8-chloro-4-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline;4-chloro-5-(trifluoromethyl)benzene-1,2-diamine;6-chloro-7-(trifluoromethyl)-1,4-dihydroquinoxaline-2,3-dione;2,7-dichloro-3-(4-methylpiperazin-1-yl)-6-(trifluoromethyl)quinoxaline;diethoxymethoxyethane;diethyl oxalate;hydrazine;1-methylpiperazine;phosphoryl trichloride;2,3,6-trichloro-7-(trifluoromethyl)quinoxaline |
|---|---|
| PubChem CID | 158100047 |
| Molecular Formula | C86H97Cl12F18N26O10P |
| Molecular Weight | 2453.27 g/mol |
| Exact Mass | 2446.36 |
| IUPAC Name | [7-chloro-3-(4-methylpiperazin-1-yl)-6-(trifluoromethyl)quinoxalin-2-yl]hydrazine;8-chloro-4-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline;4-chloro-5-(trifluoromethyl)benzene-1,2-diamine;6-chloro-7-(trifluoromethyl)-1,4-dihydroquinoxaline-2,3-dione;2,7-dichloro-3-(4-methylpiperazin-1-yl)-6-(trifluoromethyl)quinoxaline;diethoxymethoxyethane;diethyl oxalate;hydrazine;1-methylpiperazine;phosphoryl trichloride;2,3,6-trichloro-7-(trifluoromethyl)quinoxaline |
| SMILES | CCOC(=O)C(=O)OCC.CCOC(OCC)OCC.CN1CCN(c2nc3cc(C(F)(F)F)c(Cl)cc3n3cnnc23)CC1.CN1CCN(c2nc3cc(C(F)(F)F)c(Cl)cc3nc2Cl)CC1.CN1CCN(c2nc3cc(C(F)(F)F)c(Cl)cc3nc2NN)CC1.CN1CCNCC1.FC(F)(F)c1cc2nc(Cl)c(Cl)nc2cc1Cl.NN.Nc1cc(Cl)c(C(F)(F)F)cc1N.O=P(Cl)(Cl)Cl.O=c1[nH]c2cc(Cl)c(C(F)(F)F)cc2[nH]c1=O |
| InChI | InChI=1S/C15H14ClF3N6.C14H13Cl2F3N4.C14H16ClF3N6.C9H2Cl3F3N2.C9H4ClF3N2O2.C7H6ClF3N2.C7H16O3.C6H10O4.C5H12N2.Cl3OP.H4N2/c1-23-2-4-24(5-3-23)13-14-22-20-8-25(14)12-7-10(16)9(15(17,18)19)6-11(12)21-13;1-22-2-4-23(5-3-22)13-12(16)20-11-7-9(15)8(14(17,18)19)6-10(11)21-13;1-23-2-4-24(5-3-23)13-12(22-19)20-11-7-9(15)8(14(16,17)18)6-10(11)21-13;10-4-2-6-5(1-3(4)9(13,14)15)16-7(11)8(12)17-6;10-4-2-6-5(1-3(4)9(11,12)13)14-7(16)8(17)15-6;8-4-2-6(13)5(12)1-3(4)7(9,10)11;1-4-8-7(9-5-2)10-6-3;1-3-9-5(7)6(8)10-4-2;1-7-4-2-6-3-5-7;1-5(2,3)4;1-2/h6-8H,2-5H2,1H3;6-7H,2-5H2,1H3;6-7H,2-5,19H2,1H3,(H,20,22);1-2H;1-2H,(H,14,16)(H,15,17);1-2H,12-13H2;7H,4-6H2,1-3H3;3-4H2,1-2H3;6H,2-5H2,1H3;;1-2H2 |
| InChIKey | FPDKGYCGQBIWPR-UHFFFAOYSA-N |
| XLogP | 20.41 |
| TPSA | 460.34 Ų |
| H-Bond Donors | 9 |
| H-Bond Acceptors | 34 |
| Rotatable Bonds | 12 |
| Heavy Atoms | 153 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2453.27 |
| LogP ≤ 5 | 20.41 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 34 |
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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