YWE
Summary
| Name: | (1-methyl-1H-1,2,4-triazol-3-yl)methyl {(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl}carbamate |
| Formula: | C21 H18 Cl F2 N5 O3 |
| Formal charge: | 0 |
| Formula weight: | 461.849 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1-methyl-1H-1,2,4-triazol-3-yl)methyl {(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl}carbamate |
| OpenEye OEToolkits | 2.0.7 | (1-methyl-1,2,4-triazol-3-yl)methyl ~{N}-[(1~{S})-4-[(3-chloranyl-4-fluoranyl-phenyl)carbamoyl]-7-fluoranyl-2,3-dihydro-1~{H}-inden-1-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Cn1cnc(COC(=O)NC2CCc3c(ccc(F)c32)C(=O)Nc2ccc(F)c(Cl)c2)n1 |
| InChI | InChI | 1.06 | InChI=1S/C21H18ClF2N5O3/c1-29-10-25-18(28-29)9-32-21(31)27-17-7-4-12-13(3-6-16(24)19(12)17)20(30)26-11-2-5-15(23)14(22)8-11/h2-3,5-6,8,10,17H,4,7,9H2,1H3,(H,26,30)(H,27,31)/t17-/m0/s1 |
| InChIKey | InChI | 1.06 | DMJDVZSGLNPLSS-KRWDZBQOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cn1cnc(COC(=O)N[C@H]2CCc3c(ccc(F)c23)C(=O)Nc4ccc(F)c(Cl)c4)n1 |
| SMILES | CACTVS | 3.385 | Cn1cnc(COC(=O)N[CH]2CCc3c(ccc(F)c23)C(=O)Nc4ccc(F)c(Cl)c4)n1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cn1cnc(n1)COC(=O)N[C@H]2CCc3c2c(ccc3C(=O)Nc4ccc(c(c4)Cl)F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cn1cnc(n1)COC(=O)NC2CCc3c2c(ccc3C(=O)Nc4ccc(c(c4)Cl)F)F |
