A1AIZ
Summary
| Name: | (1r,4r)-N-[4-(4-{[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy}phenoxy)butyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide |
| Formula: | C32 H32 F3 N O5 S |
| Formal charge: | 0 |
| Formula weight: | 599.66 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1r,4r)-N-[4-(4-{[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy}phenoxy)butyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[4-[4-[[2-(4-hydroxyphenyl)-6-oxidanyl-1-benzothiophen-3-yl]oxy]phenoxy]butyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | FC(F)(F)C1CCC(CC1)C(=O)NCCCCOc1ccc(cc1)Oc1c2ccc(O)cc2sc1c1ccc(O)cc1 |
| InChI | InChI | 1.06 | InChI=1S/C32H32F3NO5S/c33-32(34,35)22-7-3-21(4-8-22)31(39)36-17-1-2-18-40-25-12-14-26(15-13-25)41-29-27-16-11-24(38)19-28(27)42-30(29)20-5-9-23(37)10-6-20/h5-6,9-16,19,21-22,37-38H,1-4,7-8,17-18H2,(H,36,39)/t21-,22- |
| InChIKey | InChI | 1.06 | MVWQFGVVPQWODY-HZCBDIJESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Oc1ccc(cc1)c2sc3cc(O)ccc3c2Oc4ccc(OCCCCNC(=O)[C@@H]5CC[C@H](CC5)C(F)(F)F)cc4 |
| SMILES | CACTVS | 3.385 | Oc1ccc(cc1)c2sc3cc(O)ccc3c2Oc4ccc(OCCCCNC(=O)[CH]5CC[CH](CC5)C(F)(F)F)cc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1c2c(c3ccc(cc3s2)O)Oc4ccc(cc4)OCCCCNC(=O)C5CCC(CC5)C(F)(F)F)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1c2c(c3ccc(cc3s2)O)Oc4ccc(cc4)OCCCCNC(=O)C5CCC(CC5)C(F)(F)F)O |
