X49
Summary
| Name: | (4S)-1-{[(4S)-2-(methoxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl}-4-(4,4,4-trifluorobutyl)pyrrolidin-2-one |
| Formula: | C16 H18 F6 N4 O2 S |
| Formal charge: | 0 |
| Formula weight: | 444.395 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (4S)-1-{[(4S)-2-(methoxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl}-4-(4,4,4-trifluorobutyl)pyrrolidin-2-one |
| OpenEye OEToolkits | 3.1.0.0 | (4~{S})-1-[[2-(methoxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]-4-[4,4,4-tris(fluoranyl)butyl]pyrrolidin-2-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | FC(F)(F)CCCC1CC(=O)N(C1)Cc1c(nc2sc(COC)nn12)C(F)(F)F |
| InChI | InChI | 1.06 | InChI=1S/C16H18F6N4O2S/c1-28-8-11-24-26-10(13(16(20,21)22)23-14(26)29-11)7-25-6-9(5-12(25)27)3-2-4-15(17,18)19/h9H,2-8H2,1H3/t9-/m0/s1 |
| InChIKey | InChI | 1.06 | RBBCVRVBYUAJOO-VIFPVBQESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COCc1sc2nc(c(CN3C[C@@H](CCCC(F)(F)F)CC3=O)n2n1)C(F)(F)F |
| SMILES | CACTVS | 3.385 | COCc1sc2nc(c(CN3C[CH](CCCC(F)(F)F)CC3=O)n2n1)C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | COCc1nn2c(c(nc2s1)C(F)(F)F)CN3C[C@H](CC3=O)CCCC(F)(F)F |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | COCc1nn2c(c(nc2s1)C(F)(F)F)CN3CC(CC3=O)CCCC(F)(F)F |
