CS9
Summary
| Name: | N'-{(1S,2R)-1-(3,5-DIFLUOROBENZYL)-2-HYDROXY-2-[(2R,4R)-4-PHENOXYPYRROLIDIN-2-YL]ETHYL}-5-METHYL-N,N-DIPROPYLISOPHTHALAMIDE |
| Formula: | C34 H41 F2 N3 O4 |
| Formal charge: | 0 |
| Formula weight: | 593.704 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N'-{(1S,2R)-1-(3,5-difluorobenzyl)-2-hydroxy-2-[(2R,4R)-4-phenoxypyrrolidin-2-yl]ethyl}-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide |
| OpenEye OEToolkits | 1.5.0 | N'-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenoxypyrrolidin-2-yl]propan-2-yl]-5-methyl-N,N-dipropyl-benzene-1,3-dicarboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(N(CCC)CCC)c1cc(cc(c1)C)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C4NCC(Oc3ccccc3)C4 |
| SMILES_CANONICAL | CACTVS | 3.341 | CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]3C[C@H](CN3)Oc4ccccc4 |
| SMILES | CACTVS | 3.341 | CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[CH](Cc2cc(F)cc(F)c2)[CH](O)[CH]3C[CH](CN3)Oc4ccccc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCCN(CCC)C(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc2cc(cc(c2)F)F)[C@@H]([C@H]3C[C@H](CN3)Oc4ccccc4)O)C |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCCN(CCC)C(=O)c1cc(cc(c1)C(=O)NC(Cc2cc(cc(c2)F)F)C(C3CC(CN3)Oc4ccccc4)O)C |
| InChI | InChI | 1.03 | InChI=1S/C34H41F2N3O4/c1-4-11-39(12-5-2)34(42)25-14-22(3)13-24(18-25)33(41)38-31(17-23-15-26(35)19-27(36)16-23)32(40)30-20-29(21-37-30)43-28-9-7-6-8-10-28/h6-10,13-16,18-19,29-32,37,40H,4-5,11-12,17,20-21H2,1-3H3,(H,38,41)/t29-,30-,31+,32-/m1/s1 |
| InChIKey | InChI | 1.03 | YDCNYSQITCUGST-FEFKUCBWSA-N |
