C197H220BrCl6F6N25O26 — CID 157332625
acetic acid;benzyl 4-(2-aminoanilino)piperidine-1-carboxylate;benzyl 4-aminopiperidine-1-carboxylate;benzyl 4-[2-[2-(4-chloro-2-fluorophenyl)ethylamino]anilino]piperidine-1-carboxylate;benzyl 4-[3-[2-(4-chloro-2-fluorophenyl)ethyl]-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate;benzyl 4-(2-nitroanilino)piperidine-1-carboxylate;tert-butyl 2-[[4-[3-[2-(4-chloro-2-fluorophenyl)ethyl]-2-oxobenzimidazol-1-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;4-chloro-2-fluoro-1-(2-methoxyethyl)benzene;1-[2-(4-chloro-2-fluorophenyl)ethyl]-3-piperidin-4-ylbenzimidazol-2-one;1-fluoro-2-nitrobenzene;hydrobromide (PubChem CID 157332625) has the molecular formula C197H220BrCl6F6N25O26 and a molecular weight of 3760.69 g/mol. Its IUPAC name is acetic acid;benzyl 4-(2-aminoanilino)piperidine-1-carboxylate;benzyl 4-aminopiperidine-1-carboxylate;benzyl 4-[2-[2-(4-chloro-2-fluorophenyl)ethylamino]anilino]piperidine-1-carboxylate;benzyl 4-[3-[2-(4-chloro-2-fluorophenyl)ethyl]-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate;benzyl 4-(2-nitroanilino)piperidine-1-carboxylate;tert-butyl 2-[[4-[3-[2-(4-chloro-2-fluorophenyl)ethyl]-2-oxobenzimidazol-1-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;4-chloro-2-fluoro-1-(2-methoxyethyl)benzene;1-[2-(4-chloro-2-fluorophenyl)ethyl]-3-piperidin-4-ylbenzimidazol-2-one;1-fluoro-2-nitrobenzene;hydrobromide.
| Compound Name | acetic acid;benzyl 4-(2-aminoanilino)piperidine-1-carboxylate;benzyl 4-aminopiperidine-1-carboxylate;benzyl 4-[2-[2-(4-chloro-2-fluorophenyl)ethylamino]anilino]piperidine-1-carboxylate;benzyl 4-[3-[2-(4-chloro-2-fluorophenyl)ethyl]-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate;benzyl 4-(2-nitroanilino)piperidine-1-carboxylate;tert-butyl 2-[[4-[3-[2-(4-chloro-2-fluorophenyl)ethyl]-2-oxobenzimidazol-1-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;4-chloro-2-fluoro-1-(2-methoxyethyl)benzene;1-[2-(4-chloro-2-fluorophenyl)ethyl]-3-piperidin-4-ylbenzimidazol-2-one;1-fluoro-2-nitrobenzene;hydrobromide |
|---|---|
| PubChem CID | 157332625 |
| Molecular Formula | C197H220BrCl6F6N25O26 |
| Molecular Weight | 3760.69 g/mol |
| Exact Mass | 3754.39 |
| IUPAC Name | acetic acid;benzyl 4-(2-aminoanilino)piperidine-1-carboxylate;benzyl 4-aminopiperidine-1-carboxylate;benzyl 4-[2-[2-(4-chloro-2-fluorophenyl)ethylamino]anilino]piperidine-1-carboxylate;benzyl 4-[3-[2-(4-chloro-2-fluorophenyl)ethyl]-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate;benzyl 4-(2-nitroanilino)piperidine-1-carboxylate;tert-butyl 2-[[4-[3-[2-(4-chloro-2-fluorophenyl)ethyl]-2-oxobenzimidazol-1-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;tert-butyl 2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;4-chloro-2-fluoro-1-(2-methoxyethyl)benzene;1-[2-(4-chloro-2-fluorophenyl)ethyl]-3-piperidin-4-ylbenzimidazol-2-one;1-fluoro-2-nitrobenzene;hydrobromide |
| SMILES | Br.CC(=O)O.CC(C)(C)OC(=O)c1ccc2nc(CCl)n(C[C@@H]3CCO3)c2c1.CC(C)(C)OC(=O)c1ccc2nc(CN3CCC(n4c(=O)n(CCc5ccc(Cl)cc5F)c5ccccc54)CC3)n(C[C@@H]3CCO3)c2c1.COCCc1ccc(Cl)cc1F.NC1CCN(C(=O)OCc2ccccc2)CC1.Nc1ccccc1NC1CCN(C(=O)OCc2ccccc2)CC1.O=C(OCc1ccccc1)N1CCC(Nc2ccccc2NCCc2ccc(Cl)cc2F)CC1.O=C(OCc1ccccc1)N1CCC(Nc2ccccc2[N+](=O)[O-])CC1.O=C(OCc1ccccc1)N1CCC(n2c(=O)n(CCc3ccc(Cl)cc3F)c3ccccc32)CC1.O=[N+]([O-])c1ccccc1F.O=c1n(CCc2ccc(Cl)cc2F)c2ccccc2n1C1CCNCC1 |
| InChI | InChI=1S/C37H41ClFN5O4.C28H27ClFN3O3.C27H29ClFN3O2.C20H21ClFN3O.C19H21N3O4.C19H23N3O2.C17H21ClN2O3.C13H18N2O2.C9H10ClFO.C6H4FNO2.C2H4O2.BrH/c1-37(2,3)48-35(45)25-9-11-30-33(20-25)43(22-28-15-19-47-28)34(40-30)23-41-16-13-27(14-17-41)44-32-7-5-4-6-31(32)42(36(44)46)18-12-24-8-10-26(38)21-29(24)39;29-22-11-10-21(24(30)18-22)12-17-32-25-8-4-5-9-26(25)33(27(32)34)23-13-15-31(16-14-23)28(35)36-19-20-6-2-1-3-7-20;28-22-11-10-21(24(29)18-22)12-15-30-25-8-4-5-9-26(25)31-23-13-16-32(17-14-23)27(33)34-19-20-6-2-1-3-7-20;21-15-6-5-14(17(22)13-15)9-12-24-18-3-1-2-4-19(18)25(20(24)26)16-7-10-23-11-8-16;23-19(26-14-15-6-2-1-3-7-15)21-12-10-16(11-13-21)20-17-8-4-5-9-18(17)22(24)25;20-17-8-4-5-9-18(17)21-16-10-12-22(13-11-16)19(23)24-14-15-6-2-1-3-7-15;1-17(2,3)23-16(21)11-4-5-13-14(8-11)20(15(9-18)19-13)10-12-6-7-22-12;14-12-6-8-15(9-7-12)13(16)17-10-11-4-2-1-3-5-11;1-12-5-4-7-2-3-8(10)6-9(7)11;7-5-3-1-2-4-6(5)8(9)10;1-2(3)4;/h4-11,20-21,27-28H,12-19,22-23H2,1-3H3;1-11,18,23H,12-17,19H2;1-11,18,23,30-31H,12-17,19H2;1-6,13,16,23H,7-12H2;1-9,16,20H,10-14H2;1-9,16,21H,10-14,20H2;4-5,8,12H,6-7,9-10H2,1-3H3;1-5,12H,6-10,14H2;2-3,6H,4-5H2,1H3;1-4H;1H3,(H,3,4);1H/t28-;;;;;;12-;;;;;/m0.....0...../s1 |
| InChIKey | GLUZSHLCHJMMFV-IMZFSYJISA-N |
| XLogP | 40.32 |
| TPSA | 583.43 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 43 |
| Rotatable Bonds | 46 |
| Heavy Atoms | 261 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3760.69 |
| LogP ≤ 5 | 40.32 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 43 |
| Structural Alerts | {'alert_name': 'anil_NH_alk_C(2)', 'substructure': 'N/A'}, {'alert_name': 'anil_NH_alk_D(2)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'} |
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