8DJ
Summary
| Name: | 5-[(3S,4R)-3-{[(2H-1,3-benzodioxol-5-yl)oxy]methyl}piperidin-4-yl]-2-fluoro-N-[(pyridin-2-yl)methyl]benzamide |
| Formula: | C26 H26 F N3 O4 |
| Formal charge: | 0 |
| Formula weight: | 463.501 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5-[(3S,4R)-3-{[(2H-1,3-benzodioxol-5-yl)oxy]methyl}piperidin-4-yl]-2-fluoro-N-[(pyridin-2-yl)methyl]benzamide |
| OpenEye OEToolkits | 2.0.6 | 5-[(3~{S},4~{R})-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluoranyl-~{N}-(pyridin-2-ylmethyl)benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(c1c(ccc(c1)C2CCNCC2COc3ccc4c(c3)OCO4)F)NCc5ncccc5 |
| InChI | InChI | 1.03 | InChI=1S/C26H26FN3O4/c27-23-6-4-17(11-22(23)26(31)30-14-19-3-1-2-9-29-19)21-8-10-28-13-18(21)15-32-20-5-7-24-25(12-20)34-16-33-24/h1-7,9,11-12,18,21,28H,8,10,13-16H2,(H,30,31)/t18-,21-/m0/s1 |
| InChIKey | InChI | 1.03 | DXYYFJOVZVSYFY-RXVVDRJESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Fc1ccc(cc1C(=O)NCc2ccccn2)[C@@H]3CCNC[C@H]3COc4ccc5OCOc5c4 |
| SMILES | CACTVS | 3.385 | Fc1ccc(cc1C(=O)NCc2ccccn2)[CH]3CCNC[CH]3COc4ccc5OCOc5c4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1ccnc(c1)CNC(=O)c2cc(ccc2F)[C@@H]3CCNC[C@H]3COc4ccc5c(c4)OCO5 |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1ccnc(c1)CNC(=O)c2cc(ccc2F)C3CCNCC3COc4ccc5c(c4)OCO5 |
