ZF7
Summary
| Name: | (1R,3S,5S)-8-{(1S)-1-[8-(trifluoromethyl)-7-{[(1s,4R)-4-(trifluoromethyl)cyclohexyl]oxy}naphthalen-2-yl]ethyl}-8-azabicyclo[3.2.1]octane-3-carboxylic acid |
| Synonyms: | BIO-32546 |
| Formula: | C28 H31 F6 N O3 |
| Formal charge: | 0 |
| Formula weight: | 543.541 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1R,3S,5S)-8-{(1S)-1-[8-(trifluoromethyl)-7-{[(1s,4R)-4-(trifluoromethyl)cyclohexyl]oxy}naphthalen-2-yl]ethyl}-8-azabicyclo[3.2.1]octane-3-carboxylic acid |
| OpenEye OEToolkits | 2.0.7 | (1~{R},5~{S})-8-[(1~{S})-1-[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxy-naphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | FC(F)(F)C1CCC(CC1)Oc1ccc2ccc(cc2c1C(F)(F)F)C(C)N1C2CC(CC1CC2)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C28H31F6NO3/c1-15(35-20-7-8-21(35)13-18(12-20)26(36)37)17-3-2-16-4-11-24(25(23(16)14-17)28(32,33)34)38-22-9-5-19(6-10-22)27(29,30)31/h2-4,11,14-15,18-22H,5-10,12-13H2,1H3,(H,36,37)/t15-,18-,19-,20+,21-,22+/m0/s1 |
| InChIKey | InChI | 1.03 | PZASAAIJIFDWSB-CUWQMCGTSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](N1[C@@H]2CC[C@H]1C[C@H](C2)C(O)=O)c3ccc4ccc(O[C@@H]5CC[C@@H](CC5)C(F)(F)F)c(c4c3)C(F)(F)F |
| SMILES | CACTVS | 3.385 | C[CH](N1[CH]2CC[CH]1C[CH](C2)C(O)=O)c3ccc4ccc(O[CH]5CC[CH](CC5)C(F)(F)F)c(c4c3)C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H](c1ccc2ccc(c(c2c1)C(F)(F)F)OC3CCC(CC3)C(F)(F)F)N4[C@@H]5CC[C@H]4CC(C5)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(c1ccc2ccc(c(c2c1)C(F)(F)F)OC3CCC(CC3)C(F)(F)F)N4C5CCC4CC(C5)C(=O)O |
