J8C
Summary
| Name: | 1-[[4-[(~{E})-~{N}-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-~{C}-methyl-carbonimidoyl]-2-ethyl-phenyl]methyl]azetidine-3-carboxylic acid |
| Formula: | C29 H35 F3 N2 O3 |
| Formal charge: | 0 |
| Formula weight: | 516.595 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 1-[[4-[(~{E})-~{N}-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-~{C}-methyl-carbonimidoyl]-2-ethyl-phenyl]methyl]azetidine-3-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C29H35F3N2O3/c1-3-21-14-23(10-11-24(21)15-34-16-25(17-34)28(35)36)19(2)33-37-18-20-9-12-26(22-7-5-4-6-8-22)27(13-20)29(30,31)32/h9-14,22,25H,3-8,15-18H2,1-2H3,(H,35,36)/b33-19+ |
| InChIKey | InChI | 1.03 | KIHYPELVXPAIDH-HNSNBQBZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCc1cc(ccc1CN2CC(C2)C(O)=O)/C(C)=N/OCc3ccc(C4CCCCC4)c(c3)C(F)(F)F |
| SMILES | CACTVS | 3.385 | CCc1cc(ccc1CN2CC(C2)C(O)=O)C(C)=NOCc3ccc(C4CCCCC4)c(c3)C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCc1cc(ccc1CN2CC(C2)C(=O)O)/C(=N/OCc3ccc(c(c3)C(F)(F)F)C4CCCCC4)/C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCc1cc(ccc1CN2CC(C2)C(=O)O)C(=NOCc3ccc(c(c3)C(F)(F)F)C4CCCCC4)C |
