A1I5O
Summary
| Name: | ~{N}-[(1~{S})-7-[3-[[ethanoyl(methyl)amino]methyl]phenyl]-5-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[[(3~{R},4~{S})-3-fluoranylpiperidin-4-yl]methoxy]-~{N}-methyl-ethanamide |
| Formula: | C30 H37 F4 N3 O3 |
| Formal charge: | 0 |
| Formula weight: | 563.627 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[(1~{S})-7-[3-[[ethanoyl(methyl)amino]methyl]phenyl]-5-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[[(3~{R},4~{S})-3-fluoranylpiperidin-4-yl]methoxy]-~{N}-methyl-ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C30H37F4N3O3/c1-19(38)36(2)16-20-6-4-7-21(12-20)23-13-25-24(26(14-23)30(32,33)34)8-5-9-28(25)37(3)29(39)18-40-17-22-10-11-35-15-27(22)31/h4,6-7,12-14,22,27-28,35H,5,8-11,15-18H2,1-3H3/t22-,27-,28-/m0/s1 |
| InChIKey | InChI | 1.06 | XAXHCRJINJIWNV-FAQZDJIUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN(Cc1cccc(c1)c2cc3[C@H](CCCc3c(c2)C(F)(F)F)N(C)C(=O)COC[C@@H]4CCNC[C@@H]4F)C(C)=O |
| SMILES | CACTVS | 3.385 | CN(Cc1cccc(c1)c2cc3[CH](CCCc3c(c2)C(F)(F)F)N(C)C(=O)COC[CH]4CCNC[CH]4F)C(C)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(=O)N(C)Cc1cccc(c1)c2cc3c(c(c2)C(F)(F)F)CCC[C@@H]3N(C)C(=O)COC[C@@H]4CCNC[C@@H]4F |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(=O)N(C)Cc1cccc(c1)c2cc3c(c(c2)C(F)(F)F)CCCC3N(C)C(=O)COCC4CCNCC4F |
