A1CHN
Summary
| Name: | (4S)-1-{[(4S)-2-(methoxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl}-4-(3,3,3-trifluoropropyl)pyrrolidin-2-one |
| Formula: | C15 H16 F6 N4 O2 S |
| Formal charge: | 0 |
| Formula weight: | 430.369 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-(3,3,3-trifluoropropyl)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-[3,3,3-tris(fluoranyl)propyl]pyrrolidin-2-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | FC(F)(F)CCC1CC(=O)N(C1)Cc1c(nc2sc(COC)nn12)C(F)(F)F |
| InChI | InChI | 1.06 | InChI=1S/C15H16F6N4O2S/c1-27-7-10-23-25-9(12(15(19,20)21)22-13(25)28-10)6-24-5-8(4-11(24)26)2-3-14(16,17)18/h8H,2-7H2,1H3/t8-/m0/s1 |
| InChIKey | InChI | 1.06 | WZUOWEYSJYNQFH-QMMMGPOBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COCc1sc2nc(c(CN3C[C@@H](CCC(F)(F)F)CC3=O)n2n1)C(F)(F)F |
| SMILES | CACTVS | 3.385 | COCc1sc2nc(c(CN3C[CH](CCC(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)CCC(F)(F)F |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | COCc1nn2c(c(nc2s1)C(F)(F)F)CN3CC(CC3=O)CCC(F)(F)F |
