81V
Summary
| Name: | N-[(2S,3S)-4,4-difluoro-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-({4-[(morpholin-4-yl)methyl]phenyl}ethynyl)benzamide |
| Formula: | C25 H27 F2 N3 O5 |
| Formal charge: | 0 |
| Formula weight: | 487.496 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(2S,3S)-4,4-difluoro-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-({4-[(morpholin-4-yl)methyl]phenyl}ethynyl)benzamide |
| OpenEye OEToolkits | 2.0.6 | ~{N}-[(2~{S},3~{S})-4,4-bis(fluoranyl)-3-methyl-3-oxidanyl-1-(oxidanylamino)-1-oxidanylidene-butan-2-yl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c3c(C#Cc1ccc(C(=O)NC(C(=O)NO)C(C)(O)C(F)F)cc1)ccc(CN2CCOCC2)c3 |
| InChI | InChI | 1.03 | InChI=1S/C25H27F2N3O5/c1-25(33,24(26)27)21(23(32)29-34)28-22(31)20-10-8-18(9-11-20)3-2-17-4-6-19(7-5-17)16-30-12-14-35-15-13-30/h4-11,21,24,33-34H,12-16H2,1H3,(H,28,31)(H,29,32)/t21-,25+/m1/s1 |
| InChIKey | InChI | 1.03 | QNQLYOFTAZBSGC-BWKNWUBXSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@](O)(C(F)F)[C@H](NC(=O)c1ccc(cc1)C#Cc2ccc(CN3CCOCC3)cc2)C(=O)NO |
| SMILES | CACTVS | 3.385 | C[C](O)(C(F)F)[CH](NC(=O)c1ccc(cc1)C#Cc2ccc(CN3CCOCC3)cc2)C(=O)NO |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C[C@]([C@@H](C(=O)NO)NC(=O)c1ccc(cc1)C#Cc2ccc(cc2)CN3CCOCC3)(C(F)F)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(C(C(=O)NO)NC(=O)c1ccc(cc1)C#Cc2ccc(cc2)CN3CCOCC3)(C(F)F)O |
