A1C4S
Summary
| Name: | N-{6-[(3R)-2,6-dioxopiperidin-3-yl]naphthalen-1-yl}-N'-{2-[6-(trifluoromethyl)-1-benzothiophen-2-yl]propan-2-yl}urea |
| Formula: | C28 H24 F3 N3 O3 S |
| Formal charge: | 0 |
| Formula weight: | 539.569 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | N-{6-[(3R)-2,6-dioxopiperidin-3-yl]naphthalen-1-yl}-N'-{2-[6-(trifluoromethyl)-1-benzothiophen-2-yl]propan-2-yl}urea |
| OpenEye OEToolkits | 3.1.0.0 | 1-[6-[(3~{R})-2,6-bis(oxidanylidene)piperidin-3-yl]naphthalen-1-yl]-3-[2-[6-(trifluoromethyl)-1-benzothiophen-2-yl]propan-2-yl]urea |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C1NC(=O)CCC1c1ccc2c(c1)cccc2NC(=O)NC(C)(C)c1cc2ccc(cc2s1)C(F)(F)F |
| InChI | InChI | 1.06 | InChI=1S/C28H24F3N3O3S/c1-27(2,23-13-17-6-8-18(28(29,30)31)14-22(17)38-23)34-26(37)32-21-5-3-4-15-12-16(7-9-19(15)21)20-10-11-24(35)33-25(20)36/h3-9,12-14,20H,10-11H2,1-2H3,(H2,32,34,37)(H,33,35,36)/t20-/m1/s1 |
| InChIKey | InChI | 1.06 | ZULFEJXMTVXZMW-HXUWFJFHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(NC(=O)Nc1cccc2cc(ccc12)[C@H]3CCC(=O)NC3=O)c4sc5cc(ccc5c4)C(F)(F)F |
| SMILES | CACTVS | 3.385 | CC(C)(NC(=O)Nc1cccc2cc(ccc12)[CH]3CCC(=O)NC3=O)c4sc5cc(ccc5c4)C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CC(C)(c1cc2ccc(cc2s1)C(F)(F)F)NC(=O)Nc3cccc4c3ccc(c4)[C@H]5CCC(=O)NC5=O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC(C)(c1cc2ccc(cc2s1)C(F)(F)F)NC(=O)Nc3cccc4c3ccc(c4)C5CCC(=O)NC5=O |
