C113H91BrF7IN18O6 — CID 158765384
2-(4-bromophenyl)-N-(3-methyl-5-phenylpyrazin-2-yl)acetamide;2-(3,4-difluorophenyl)-N-(3-methyl-5-phenylpyrazin-2-yl)acetamide;2-(4-iodophenyl)-N-(3-methyl-5-phenylpyrazin-2-yl)acetamide;N-(3-methyl-5-phenylpyrazin-2-yl)benzamide;N-(3-methyl-5-phenylpyrazin-2-yl)-2-(2,3,4,5,6-pentafluorophenyl)acetamide;N-(3-methyl-5-phenylpyrazin-2-yl)-2-phenylacetamide (PubChem CID 158765384) has the molecular formula C113H91BrF7IN18O6 and a molecular weight of 2136.88 g/mol. Its IUPAC name is 2-(4-bromophenyl)-N-(3-methyl-5-phenylpyrazin-2-yl)acetamide;2-(3,4-difluorophenyl)-N-(3-methyl-5-phenylpyrazin-2-yl)acetamide;2-(4-iodophenyl)-N-(3-methyl-5-phenylpyrazin-2-yl)acetamide;N-(3-methyl-5-phenylpyrazin-2-yl)benzamide;N-(3-methyl-5-phenylpyrazin-2-yl)-2-(2,3,4,5,6-pentafluorophenyl)acetamide;N-(3-methyl-5-phenylpyrazin-2-yl)-2-phenylacetamide.
| Compound Name | 2-(4-bromophenyl)-N-(3-methyl-5-phenylpyrazin-2-yl)acetamide;2-(3,4-difluorophenyl)-N-(3-methyl-5-phenylpyrazin-2-yl)acetamide;2-(4-iodophenyl)-N-(3-methyl-5-phenylpyrazin-2-yl)acetamide;N-(3-methyl-5-phenylpyrazin-2-yl)benzamide;N-(3-methyl-5-phenylpyrazin-2-yl)-2-(2,3,4,5,6-pentafluorophenyl)acetamide;N-(3-methyl-5-phenylpyrazin-2-yl)-2-phenylacetamide |
|---|---|
| PubChem CID | 158765384 |
| Molecular Formula | C113H91BrF7IN18O6 |
| Molecular Weight | 2136.88 g/mol |
| Exact Mass | 2134.55 |
| IUPAC Name | 2-(4-bromophenyl)-N-(3-methyl-5-phenylpyrazin-2-yl)acetamide;2-(3,4-difluorophenyl)-N-(3-methyl-5-phenylpyrazin-2-yl)acetamide;2-(4-iodophenyl)-N-(3-methyl-5-phenylpyrazin-2-yl)acetamide;N-(3-methyl-5-phenylpyrazin-2-yl)benzamide;N-(3-methyl-5-phenylpyrazin-2-yl)-2-(2,3,4,5,6-pentafluorophenyl)acetamide;N-(3-methyl-5-phenylpyrazin-2-yl)-2-phenylacetamide |
| SMILES | Cc1nc(-c2ccccc2)cnc1NC(=O)Cc1c(F)c(F)c(F)c(F)c1F.Cc1nc(-c2ccccc2)cnc1NC(=O)Cc1ccc(Br)cc1.Cc1nc(-c2ccccc2)cnc1NC(=O)Cc1ccc(F)c(F)c1.Cc1nc(-c2ccccc2)cnc1NC(=O)Cc1ccc(I)cc1.Cc1nc(-c2ccccc2)cnc1NC(=O)Cc1ccccc1.Cc1nc(-c2ccccc2)cnc1NC(=O)c1ccccc1 |
| InChI | InChI=1S/C19H16BrN3O.C19H12F5N3O.C19H15F2N3O.C19H16IN3O.C19H17N3O.C18H15N3O/c1-13-19(21-12-17(22-13)15-5-3-2-4-6-15)23-18(24)11-14-7-9-16(20)10-8-14;1-9-19(25-8-12(26-9)10-5-3-2-4-6-10)27-13(28)7-11-14(20)16(22)18(24)17(23)15(11)21;1-12-19(22-11-17(23-12)14-5-3-2-4-6-14)24-18(25)10-13-7-8-15(20)16(21)9-13;1-13-19(21-12-17(22-13)15-5-3-2-4-6-15)23-18(24)11-14-7-9-16(20)10-8-14;1-14-19(22-18(23)12-15-8-4-2-5-9-15)20-13-17(21-14)16-10-6-3-7-11-16;1-13-17(21-18(22)15-10-6-3-7-11-15)19-12-16(20-13)14-8-4-2-5-9-14/h2-10,12H,11H2,1H3,(H,21,23,24);2-6,8H,7H2,1H3,(H,25,27,28);2-9,11H,10H2,1H3,(H,22,24,25);2-10,12H,11H2,1H3,(H,21,23,24);2-11,13H,12H2,1H3,(H,20,22,23);2-12H,1H3,(H,19,21,22) |
| InChIKey | IPEQDDGPHYEMPS-UHFFFAOYSA-N |
| XLogP | 24.21 |
| TPSA | 329.28 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 18 |
| Rotatable Bonds | 23 |
| Heavy Atoms | 146 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2136.88 |
| LogP ≤ 5 | 24.21 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 18 |
| Structural Alerts | {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'} |
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