C123H123F24N7O19SSi2 — CID 159096250
1-(5,5-dimethyl-7-methylidene-4,6-dihydro-1,3-benzothiazol-2-yl)-3-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea;3-[[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclobutane-1-carboxylic acid;methane;methyl 3-[2,2-bis[3-(trifluoromethoxy)phenyl]-2-(2-trimethylsilylethoxycarbonylamino)ethyl]benzoate;methyl 4-[2,2-bis[3-(trifluoromethoxy)phenyl]-2-(2-trimethylsilylethoxycarbonylamino)ethyl]benzoate (PubChem CID 159096250) has the molecular formula C123H123F24N7O19SSi2 and a molecular weight of 2547.56 g/mol. Its IUPAC name is 1-(5,5-dimethyl-7-methylidene-4,6-dihydro-1,3-benzothiazol-2-yl)-3-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea;3-[[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclobutane-1-carboxylic acid;methane;methyl 3-[2,2-bis[3-(trifluoromethoxy)phenyl]-2-(2-trimethylsilylethoxycarbonylamino)ethyl]benzoate;methyl 4-[2,2-bis[3-(trifluoromethoxy)phenyl]-2-(2-trimethylsilylethoxycarbonylamino)ethyl]benzoate.
| Compound Name | 1-(5,5-dimethyl-7-methylidene-4,6-dihydro-1,3-benzothiazol-2-yl)-3-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea;3-[[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclobutane-1-carboxylic acid;methane;methyl 3-[2,2-bis[3-(trifluoromethoxy)phenyl]-2-(2-trimethylsilylethoxycarbonylamino)ethyl]benzoate;methyl 4-[2,2-bis[3-(trifluoromethoxy)phenyl]-2-(2-trimethylsilylethoxycarbonylamino)ethyl]benzoate |
|---|---|
| PubChem CID | 159096250 |
| Molecular Formula | C123H123F24N7O19SSi2 |
| Molecular Weight | 2547.56 g/mol |
| Exact Mass | 2545.77 |
| IUPAC Name | 1-(5,5-dimethyl-7-methylidene-4,6-dihydro-1,3-benzothiazol-2-yl)-3-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea;3-[[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclobutane-1-carboxylic acid;methane;methyl 3-[2,2-bis[3-(trifluoromethoxy)phenyl]-2-(2-trimethylsilylethoxycarbonylamino)ethyl]benzoate;methyl 4-[2,2-bis[3-(trifluoromethoxy)phenyl]-2-(2-trimethylsilylethoxycarbonylamino)ethyl]benzoate |
| SMILES | C.C.C=C1CC(C)(C)Cc2nc(NC(=O)NC(Cc3ccccc3)(c3cccc(OC(F)(F)F)c3)c3cccc(OC(F)(F)F)c3)sc21.COC(=O)c1ccc(CC(NC(=O)OCC[Si](C)(C)C)(c2cccc(OC(F)(F)F)c2)c2cccc(OC(F)(F)F)c2)cc1.COC(=O)c1cccc(CC(NC(=O)OCC[Si](C)(C)C)(c2cccc(OC(F)(F)F)c2)c2cccc(OC(F)(F)F)c2)c1.O=C(NC1CC(C(=O)O)C1)N[C@](Cc1ccccc1)(c1ccc(F)cc1)c1cc(F)cc(OC(F)(F)C(F)F)c1 |
| InChI | InChI=1S/C33H29F6N3O3S.2C30H31F6NO6Si.C28H24F6N2O4.2CH4/c1-20-17-30(2,3)19-26-27(20)46-29(40-26)41-28(43)42-31(18-21-9-5-4-6-10-21,22-11-7-13-24(15-22)44-32(34,35)36)23-12-8-14-25(16-23)45-33(37,38)39;1-40-26(38)21-9-5-8-20(16-21)19-28(37-27(39)41-14-15-44(2,3)4,22-10-6-12-24(17-22)42-29(31,32)33)23-11-7-13-25(18-23)43-30(34,35)36;1-40-26(38)21-13-11-20(12-14-21)19-28(37-27(39)41-15-16-44(2,3)4,22-7-5-9-24(17-22)42-29(31,32)33)23-8-6-10-25(18-23)43-30(34,35)36;29-20-8-6-18(7-9-20)27(15-16-4-2-1-3-5-16,36-26(39)35-22-10-17(11-22)24(37)38)19-12-21(30)14-23(13-19)40-28(33,34)25(31)32;;/h4-16H,1,17-19H2,2-3H3,(H2,40,41,42,43);5-13,16-18H,14-15,19H2,1-4H3,(H,37,39);5-14,17-18H,15-16,19H2,1-4H3,(H,37,39);1-9,12-14,17,22,25H,10-11,15H2,(H,37,38)(H2,35,36,39);2*1H4/t;;;17?,22?,27-;;/m...1../s1 |
| InChIKey | KCRYAJDRRUXHRM-AYNJWODTSA-N |
| XLogP | 32.00 |
| TPSA | 326.32 Ų |
| H-Bond Donors | 7 |
| H-Bond Acceptors | 20 |
| Rotatable Bonds | 40 |
| Heavy Atoms | 176 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2547.56 |
| LogP ≤ 5 | 32.00 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 20 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'} |
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