A1IB4
Summary
| Name: | (2~{R},3~{R},4~{S},5~{R},6~{R})-~{N}-[3,5-bis(chloranyl)phenyl]-6-(hydroxymethyl)-~{N}-methyl-3,5-bis(oxidanyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-2-carboxamide |
| Formula: | C22 H19 Cl2 F3 N4 O5 |
| Formal charge: | 0 |
| Formula weight: | 547.311 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{R},3~{R},4~{S},5~{R},6~{R})-~{N}-[3,5-bis(chloranyl)phenyl]-6-(hydroxymethyl)-~{N}-methyl-3,5-bis(oxidanyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C22H19Cl2F3N4O5/c1-30(12-5-10(23)4-11(24)6-12)22(35)21-20(34)18(19(33)16(8-32)36-21)31-7-15(28-29-31)9-2-13(25)17(27)14(26)3-9/h2-7,16,18-21,32-34H,8H2,1H3/t16-,18+,19+,20-,21-/m1/s1 |
| InChIKey | InChI | 1.06 | SEOMSSBVKBAYLW-OBJCFNGXSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN(C(=O)[C@@H]1O[C@H](CO)[C@H](O)[C@@H]([C@H]1O)n2cc(nn2)c3cc(F)c(F)c(F)c3)c4cc(Cl)cc(Cl)c4 |
| SMILES | CACTVS | 3.385 | CN(C(=O)[CH]1O[CH](CO)[CH](O)[CH]([CH]1O)n2cc(nn2)c3cc(F)c(F)c(F)c3)c4cc(Cl)cc(Cl)c4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN(c1cc(cc(c1)Cl)Cl)C(=O)[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)n3cc(nn3)c4cc(c(c(c4)F)F)F)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CN(c1cc(cc(c1)Cl)Cl)C(=O)C2C(C(C(C(O2)CO)O)n3cc(nn3)c4cc(c(c(c4)F)F)F)O |
