A1JIN
Summary
| Name: | (2~{S})-2-[4,4-bis(fluoranyl)-1-oxidanyl-cyclohexyl]-2-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,5-bis(oxidanyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxan-2-yl]sulfanyl-1-piperidin-1-yl-ethanone |
| Formula: | C27 H33 F5 N4 O6 S |
| Formal charge: | 0 |
| Formula weight: | 636.631 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-2-[4,4-bis(fluoranyl)-1-oxidanyl-cyclohexyl]-2-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,5-bis(oxidanyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxan-2-yl]sulfanyl-1-piperidin-1-yl-ethanone |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C27H33F5N4O6S/c28-15-10-14(11-16(29)19(15)30)17-12-36(34-33-17)20-21(38)18(13-37)42-25(22(20)39)43-23(24(40)35-8-2-1-3-9-35)26(41)4-6-27(31,32)7-5-26/h10-12,18,20-23,25,37-39,41H,1-9,13H2/t18-,20+,21+,22-,23-,25+/m1/s1 |
| InChIKey | InChI | 1.06 | JWYBTTCOWUXLOR-ITUFKFQMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC[C@H]1O[C@@H](S[C@H](C(=O)N2CCCCC2)C3(O)CCC(F)(F)CC3)[C@H](O)[C@H]([C@H]1O)n4cc(nn4)c5cc(F)c(F)c(F)c5 |
| SMILES | CACTVS | 3.385 | OC[CH]1O[CH](S[CH](C(=O)N2CCCCC2)C3(O)CCC(F)(F)CC3)[CH](O)[CH]([CH]1O)n4cc(nn4)c5cc(F)c(F)c(F)c5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1c(cc(c(c1F)F)F)c2cn(nn2)[C@H]3[C@H]([C@H](O[C@H]([C@@H]3O)S[C@H](C(=O)N4CCCCC4)C5(CCC(CC5)(F)F)O)CO)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1c(cc(c(c1F)F)F)c2cn(nn2)C3C(C(OC(C3O)SC(C(=O)N4CCCCC4)C5(CCC(CC5)(F)F)O)CO)O |
