T0E
Summary
| Name: | 5-[(3S,4R)-3-{[(2H-1,3-benzodioxol-5-yl)oxy]methyl}piperidin-4-yl]-2-fluoro-N-[(1H-pyrazol-5-yl)methyl]benzamide |
| Formula: | C24 H25 F N4 O4 |
| Formal charge: | 0 |
| Formula weight: | 452.478 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-[(1H-pyrazol-5-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}-(1~{H}-pyrazol-5-ylmethyl)benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NCc1ccnn1)c2c(F)ccc(c2)C5C(COc4cc3OCOc3cc4)CNCC5 |
| InChI | InChI | 1.03 | InChI=1S/C24H25FN4O4/c25-21-3-1-15(9-20(21)24(30)27-12-17-5-8-28-29-17)19-6-7-26-11-16(19)13-31-18-2-4-22-23(10-18)33-14-32-22/h1-5,8-10,16,19,26H,6-7,11-14H2,(H,27,30)(H,28,29)/t16-,19-/m0/s1 |
| InChIKey | InChI | 1.03 | XQUKEAYUAYTIBV-LPHOPBHVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Fc1ccc(cc1C(=O)NCc2[nH]ncc2)[C@@H]3CCNC[C@H]3COc4ccc5OCOc5c4 |
| SMILES | CACTVS | 3.385 | Fc1ccc(cc1C(=O)NCc2[nH]ncc2)[CH]3CCNC[CH]3COc4ccc5OCOc5c4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1cc(c(cc1[C@@H]2CCNC[C@H]2COc3ccc4c(c3)OCO4)C(=O)NCc5ccn[nH]5)F |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1cc(c(cc1C2CCNCC2COc3ccc4c(c3)OCO4)C(=O)NCc5ccn[nH]5)F |
