Y1K
Summary
| Name: | 4-{(1P)-5'-chloro-6-fluoro-4'-methyl-2'-[(4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methoxy][1,1'-biphenyl]-3-carbonyl}-1-methylpiperazin-2-one |
| Formula: | C23 H23 Cl F N5 O4 |
| Formal charge: | 0 |
| Formula weight: | 487.911 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-{(1P)-5'-chloro-6-fluoro-4'-methyl-2'-[(4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methoxy][1,1'-biphenyl]-3-carbonyl}-1-methylpiperazin-2-one |
| OpenEye OEToolkits | 2.0.7 | 4-[3-[5-chloranyl-4-methyl-2-[(4-methyl-5-oxidanylidene-1~{H}-1,2,4-triazol-3-yl)methoxy]phenyl]-4-fluoranyl-phenyl]carbonyl-1-methyl-piperazin-2-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1CN(CCN1C)C(=O)c1cc(c2cc(Cl)c(C)cc2OCC2=NNC(=O)N2C)c(F)cc1 |
| InChI | InChI | 1.06 | InChI=1S/C23H23ClFN5O4/c1-13-8-19(34-12-20-26-27-23(33)29(20)3)16(10-17(13)24)15-9-14(4-5-18(15)25)22(32)30-7-6-28(2)21(31)11-30/h4-5,8-10H,6-7,11-12H2,1-3H3,(H,27,33) |
| InChIKey | InChI | 1.06 | BBHMKMJQEYDGCR-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1CCN(CC1=O)C(=O)c2ccc(F)c(c2)c3cc(Cl)c(C)cc3OCC4=NNC(=O)N4C |
| SMILES | CACTVS | 3.385 | CN1CCN(CC1=O)C(=O)c2ccc(F)c(c2)c3cc(Cl)c(C)cc3OCC4=NNC(=O)N4C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cc(c(cc1Cl)c2cc(ccc2F)C(=O)N3CCN(C(=O)C3)C)OCC4=NNC(=O)N4C |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cc(c(cc1Cl)c2cc(ccc2F)C(=O)N3CCN(C(=O)C3)C)OCC4=NNC(=O)N4C |
