L76
Summary
| Name: | 1-(4-{[(2R,3S)-2-{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}-3-(4-fluorophenyl)morpholin-4-yl]methyl}-1H-1,2,3-triazol-5-yl)-N,N-dimethylmethanamine |
| Formula: | C26 H28 F7 N5 O2 |
| Formal charge: | 0 |
| Formula weight: | 575.522 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-(4-{[(2R,3S)-2-{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}-3-(4-fluorophenyl)morpholin-4-yl]methyl}-1H-1,2,3-triazol-5-yl)-N,N-dimethylmethanamine |
| OpenEye OEToolkits | 2.0.6 | 1-[4-[[(2~{R},3~{S})-2-[(1~{R})-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1~{H}-1,2,3-triazol-5-yl]-~{N},~{N}-dimethyl-methanamine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Fc1ccc(cc1)C2N(CCOC2OC(C)c3cc(cc(c3)C(F)(F)F)C(F)(F)F)Cc4c(CN(C)C)nnn4 |
| InChI | InChI | 1.03 | InChI=1S/C26H28F7N5O2/c1-15(17-10-18(25(28,29)30)12-19(11-17)26(31,32)33)40-24-23(16-4-6-20(27)7-5-16)38(8-9-39-24)14-22-21(13-37(2)3)34-36-35-22/h4-7,10-12,15,23-24H,8-9,13-14H2,1-3H3,(H,34,35,36)/t15-,23+,24-/m1/s1 |
| InChIKey | InChI | 1.03 | USRYEHHMJIRICK-ZNZBMKLDSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](O[C@H]1OCCN(Cc2nn[nH]c2CN(C)C)[C@H]1c3ccc(F)cc3)c4cc(cc(c4)C(F)(F)F)C(F)(F)F |
| SMILES | CACTVS | 3.385 | C[CH](O[CH]1OCCN(Cc2nn[nH]c2CN(C)C)[CH]1c3ccc(F)cc3)c4cc(cc(c4)C(F)(F)F)C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C[C@H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)O[C@@H]2[C@@H](N(CCO2)Cc3c([nH]nn3)CN(C)C)c4ccc(cc4)F |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)OC2C(N(CCO2)Cc3c([nH]nn3)CN(C)C)c4ccc(cc4)F |
