A1H2Z
Summary
| Name: | (1~{E})-1-[3-[(2~{R})-1-phenylpropan-2-yl]-2~{H}-1,2,3-oxadiazol-3-ium-5-ylidene]-3-[3-(trifluoromethyl)phenyl]urea |
| Formula: | C19 H18 F3 N4 O2 |
| Formal charge: | 1 |
| Formula weight: | 391.367 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (1~{E})-1-[3-[(2~{R})-1-phenylpropan-2-yl]-2~{H}-1,2,3-oxadiazol-3-ium-5-ylidene]-3-[3-(trifluoromethyl)phenyl]urea |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C19H17F3N4O2/c1-13(10-14-6-3-2-4-7-14)26-12-17(28-25-26)24-18(27)23-16-9-5-8-15(11-16)19(20,21)22/h2-9,11-13H,10H2,1H3,(H-,23,24,25,27)/p+1/t13-/m1/s1 |
| InChIKey | InChI | 1.06 | PGKQTFPLIZHIIO-CYBMUJFWSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](Cc1ccccc1)[N+]2=CC(ON2)=NC(=O)Nc3cccc(c3)C(F)(F)F |
| SMILES | CACTVS | 3.385 | C[CH](Cc1ccccc1)[N+]2=CC(ON2)=NC(=O)Nc3cccc(c3)C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H](Cc1ccccc1)[N+]2=C/C(=N\C(=O)Nc3cccc(c3)C(F)(F)F)/ON2 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(Cc1ccccc1)[N+]2=CC(=NC(=O)Nc3cccc(c3)C(F)(F)F)ON2 |
