C139H121ClF23N21O21 — CID 163963540
N-[[3-(5-chloro-2-ethoxyphenyl)-1H-pyrazol-5-yl]methyl]-2-(difluoromethoxy)benzamide;N-[[3-(2-ethoxy-5-fluorophenyl)-1H-pyrazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide;N-[[3-(3-fluoro-2-hydroxy-5-methylphenyl)-1H-pyrazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide;N-[[3-(3-fluoro-2-methoxy-5-methylphenyl)-1H-pyrazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide;N-[[3-(2-methoxy-3-methylphenyl)-1H-pyrazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide;bis(N-[[3-(2-methoxy-5-methylphenyl)-1H-pyrazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide) (PubChem CID 163963540) has the molecular formula C139H121ClF23N21O21 and a molecular weight of 2894.03 g/mol. Its IUPAC name is N-[[3-(5-chloro-2-ethoxyphenyl)-1H-pyrazol-5-yl]methyl]-2-(difluoromethoxy)benzamide;N-[[3-(2-ethoxy-5-fluorophenyl)-1H-pyrazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide;N-[[3-(3-fluoro-2-hydroxy-5-methylphenyl)-1H-pyrazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide;N-[[3-(3-fluoro-2-methoxy-5-methylphenyl)-1H-pyrazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide;N-[[3-(2-methoxy-3-methylphenyl)-1H-pyrazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide;bis(N-[[3-(2-methoxy-5-methylphenyl)-1H-pyrazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide).
| Compound Name | N-[[3-(5-chloro-2-ethoxyphenyl)-1H-pyrazol-5-yl]methyl]-2-(difluoromethoxy)benzamide;N-[[3-(2-ethoxy-5-fluorophenyl)-1H-pyrazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide;N-[[3-(3-fluoro-2-hydroxy-5-methylphenyl)-1H-pyrazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide;N-[[3-(3-fluoro-2-methoxy-5-methylphenyl)-1H-pyrazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide;N-[[3-(2-methoxy-3-methylphenyl)-1H-pyrazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide;bis(N-[[3-(2-methoxy-5-methylphenyl)-1H-pyrazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide) |
|---|---|
| PubChem CID | 163963540 |
| Molecular Formula | C139H121ClF23N21O21 |
| Molecular Weight | 2894.03 g/mol |
| Exact Mass | 2891.84 |
| IUPAC Name | N-[[3-(5-chloro-2-ethoxyphenyl)-1H-pyrazol-5-yl]methyl]-2-(difluoromethoxy)benzamide;N-[[3-(2-ethoxy-5-fluorophenyl)-1H-pyrazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide;N-[[3-(3-fluoro-2-hydroxy-5-methylphenyl)-1H-pyrazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide;N-[[3-(3-fluoro-2-methoxy-5-methylphenyl)-1H-pyrazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide;N-[[3-(2-methoxy-3-methylphenyl)-1H-pyrazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide;bis(N-[[3-(2-methoxy-5-methylphenyl)-1H-pyrazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide) |
| SMILES | CCOc1ccc(Cl)cc1-c1cc(CNC(=O)c2ccccc2OC(F)F)[nH]n1.CCOc1ccc(F)cc1-c1cc(CNC(=O)c2ccccc2OC(F)(F)F)[nH]n1.COc1c(C)cccc1-c1cc(CNC(=O)c2ccccc2OC(F)(F)F)[nH]n1.COc1c(F)cc(C)cc1-c1cc(CNC(=O)c2ccccc2OC(F)(F)F)[nH]n1.COc1ccc(C)cc1-c1cc(CNC(=O)c2ccccc2OC(F)(F)F)[nH]n1.COc1ccc(C)cc1-c1cc(CNC(=O)c2ccccc2OC(F)(F)F)[nH]n1.Cc1cc(F)c(O)c(-c2cc(CNC(=O)c3ccccc3OC(F)(F)F)[nH]n2)c1 |
| InChI | InChI=1S/C20H18ClF2N3O3.2C20H17F4N3O3.3C20H18F3N3O3.C19H15F4N3O3/c1-2-28-17-8-7-12(21)9-15(17)16-10-13(25-26-16)11-24-19(27)14-5-3-4-6-18(14)29-20(22)23;1-11-7-14(18(29-2)15(21)8-11)16-9-12(26-27-16)10-25-19(28)13-5-3-4-6-17(13)30-20(22,23)24;1-2-29-17-8-7-12(21)9-15(17)16-10-13(26-27-16)11-25-19(28)14-5-3-4-6-18(14)30-20(22,23)24;1-12-6-5-8-14(18(12)28-2)16-10-13(25-26-16)11-24-19(27)15-7-3-4-9-17(15)29-20(21,22)23;2*1-12-7-8-17(28-2)15(9-12)16-10-13(25-26-16)11-24-19(27)14-5-3-4-6-18(14)29-20(21,22)23;1-10-6-13(17(27)14(20)7-10)15-8-11(25-26-15)9-24-18(28)12-4-2-3-5-16(12)29-19(21,22)23/h3-10,20H,2,11H2,1H3,(H,24,27)(H,25,26);3-9H,10H2,1-2H3,(H,25,28)(H,26,27);3-10H,2,11H2,1H3,(H,25,28)(H,26,27);3*3-10H,11H2,1-2H3,(H,24,27)(H,25,26);2-8,27H,9H2,1H3,(H,24,28)(H,25,26) |
| InChIKey | SJQACNUJMZXCFE-UHFFFAOYSA-N |
| XLogP | 30.19 |
| TPSA | 544.68 Ų |
| H-Bond Donors | 15 |
| H-Bond Acceptors | 28 |
| Rotatable Bonds | 44 |
| Heavy Atoms | 205 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2894.03 |
| LogP ≤ 5 | 30.19 |
| H-Bond Donors ≤ 5 | 15 |
| H-Bond Acceptors ≤ 10 | 28 |