VQG
Summary
| Name: | 3,4-difluoro-N-[(1S)-1-{1-[(2R)-4-(hydroxyamino)-4-oxo-1-(5,6,7,8-tetrahydronaphthalen-2-yl)butan-2-yl]-1H-1,2,3-triazol-4-yl}ethyl]benzamide |
| Formula: | C25 H27 F2 N5 O3 |
| Formal charge: | 0 |
| Formula weight: | 483.51 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3,4-difluoro-N-[(1S)-1-{1-[(2R)-4-(hydroxyamino)-4-oxo-1-(5,6,7,8-tetrahydronaphthalen-2-yl)butan-2-yl]-1H-1,2,3-triazol-4-yl}ethyl]benzamide |
| OpenEye OEToolkits | 2.0.7 | 3,4-bis(fluoranyl)-~{N}-[(1~{S})-1-[1-[(2~{R})-4-(oxidanylamino)-4-oxidanylidene-1-(5,6,7,8-tetrahydronaphthalen-2-yl)butan-2-yl]-1,2,3-triazol-4-yl]ethyl]benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(=O)(NO)CC(Cc1ccc2c(c1)CCCC2)n3cc(nn3)C(C)NC(=O)c4ccc(c(F)c4)F |
| InChI | InChI | 1.03 | InChI=1S/C25H27F2N5O3/c1-15(28-25(34)19-8-9-21(26)22(27)12-19)23-14-32(31-29-23)20(13-24(33)30-35)11-16-6-7-17-4-2-3-5-18(17)10-16/h6-10,12,14-15,20,35H,2-5,11,13H2,1H3,(H,28,34)(H,30,33)/t15-,20+/m0/s1 |
| InChIKey | InChI | 1.03 | VQGQRXDQPMXXSZ-MGPUTAFESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](NC(=O)c1ccc(F)c(F)c1)c2cn(nn2)[C@@H](CC(=O)NO)Cc3ccc4CCCCc4c3 |
| SMILES | CACTVS | 3.385 | C[CH](NC(=O)c1ccc(F)c(F)c1)c2cn(nn2)[CH](CC(=O)NO)Cc3ccc4CCCCc4c3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H](c1cn(nn1)[C@H](Cc2ccc3c(c2)CCCC3)CC(=O)NO)NC(=O)c4ccc(c(c4)F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(c1cn(nn1)C(Cc2ccc3c(c2)CCCC3)CC(=O)NO)NC(=O)c4ccc(c(c4)F)F |
