YX9
Summary
| Name: | (5S)-5-[(3R)-4,4-difluoro-3-hydroxy-4-phenylbutyl]-1-[6-(1H-tetrazol-5-yl)hexyl]pyrrolidin-2-one |
| Formula: | C21 H29 F2 N5 O2 |
| Formal charge: | 0 |
| Formula weight: | 421.484 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (5S)-5-[(3R)-4,4-difluoro-3-hydroxy-4-phenylbutyl]-1-[6-(1H-tetrazol-5-yl)hexyl]pyrrolidin-2-one |
| OpenEye OEToolkits | 2.0.7 | (5~{S})-5-[(3~{R})-4,4-bis(fluoranyl)-3-oxidanyl-4-phenyl-butyl]-1-[6-(1~{H}-1,2,3,4-tetrazol-5-yl)hexyl]pyrrolidin-2-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | FC(F)(c1ccccc1)C(O)CCC1CCC(=O)N1CCCCCCc1nnn[NH]1 |
| InChI | InChI | 1.06 | InChI=1S/C21H29F2N5O2/c22-21(23,16-8-4-3-5-9-16)18(29)13-11-17-12-14-20(30)28(17)15-7-2-1-6-10-19-24-26-27-25-19/h3-5,8-9,17-18,29H,1-2,6-7,10-15H2,(H,24,25,26,27)/t17-,18+/m0/s1 |
| InChIKey | InChI | 1.06 | ZFXWQALCLYEUAK-ZWKOTPCHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[C@H](CC[C@H]1CCC(=O)N1CCCCCCc2[nH]nnn2)C(F)(F)c3ccccc3 |
| SMILES | CACTVS | 3.385 | O[CH](CC[CH]1CCC(=O)N1CCCCCCc2[nH]nnn2)C(F)(F)c3ccccc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)C([C@@H](CC[C@H]2CCC(=O)N2CCCCCCc3[nH]nnn3)O)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)C(C(CCC2CCC(=O)N2CCCCCCc3[nH]nnn3)O)(F)F |
