5EN
Summary
| Name: | 4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]-N-[(2S,3S)-4,4-difluoro-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide |
| Formula: | C22 H19 F2 N3 O4 |
| Formal charge: | 0 |
| Formula weight: | 427.401 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]-N-[(2S,3S)-4,4-difluoro-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide |
| OpenEye OEToolkits | 1.9.2 | 4-[4-(4-aminophenyl)buta-1,3-diynyl]-N-[(2S,3S)-4,4-bis(fluoranyl)-3-methyl-3-oxidanyl-1-(oxidanylamino)-1-oxidanylidene-butan-2-yl]benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c2cc(C#CC#Cc1ccc(N)cc1)ccc2C(NC(C(C(F)F)(O)C)C(=O)NO)=O |
| InChI | InChI | 1.03 | InChI=1S/C22H19F2N3O4/c1-22(30,21(23)24)18(20(29)27-31)26-19(28)16-10-6-14(7-11-16)4-2-3-5-15-8-12-17(25)13-9-15/h6-13,18,21,30-31H,25H2,1H3,(H,26,28)(H,27,29)/t18-,22+/m1/s1 |
| InChIKey | InChI | 1.03 | HJOKUNVOXGDMLS-GCJKJVERSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@](O)(C(F)F)[C@H](NC(=O)c1ccc(cc1)C#CC#Cc2ccc(N)cc2)C(=O)NO |
| SMILES | CACTVS | 3.385 | C[C](O)(C(F)F)[CH](NC(=O)c1ccc(cc1)C#CC#Cc2ccc(N)cc2)C(=O)NO |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | C[C@]([C@@H](C(=O)NO)NC(=O)c1ccc(cc1)C#CC#Cc2ccc(cc2)N)(C(F)F)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | CC(C(C(=O)NO)NC(=O)c1ccc(cc1)C#CC#Cc2ccc(cc2)N)(C(F)F)O |
