C144H144BrF7IN15O5 — CID 158930296
N-[3-(1-adamantylmethyl)-5-phenylpyrazin-2-yl]benzamide;N-[3-(1-adamantylmethyl)-5-phenylpyrazin-2-yl]-2-(4-bromophenyl)acetamide;N-[3-(1-adamantylmethyl)-5-phenylpyrazin-2-yl]-2-(3,4-difluorophenyl)acetamide;N-[3-(1-adamantylmethyl)-5-phenylpyrazin-2-yl]-2-(4-iodophenyl)acetamide;N-[3-(1-adamantylmethyl)-5-phenylpyrazin-2-yl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide (PubChem CID 158930296) has the molecular formula C144H144BrF7IN15O5 and a molecular weight of 2504.63 g/mol. Its IUPAC name is N-[3-(1-adamantylmethyl)-5-phenylpyrazin-2-yl]benzamide;N-[3-(1-adamantylmethyl)-5-phenylpyrazin-2-yl]-2-(4-bromophenyl)acetamide;N-[3-(1-adamantylmethyl)-5-phenylpyrazin-2-yl]-2-(3,4-difluorophenyl)acetamide;N-[3-(1-adamantylmethyl)-5-phenylpyrazin-2-yl]-2-(4-iodophenyl)acetamide;N-[3-(1-adamantylmethyl)-5-phenylpyrazin-2-yl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide.
| Compound Name | N-[3-(1-adamantylmethyl)-5-phenylpyrazin-2-yl]benzamide;N-[3-(1-adamantylmethyl)-5-phenylpyrazin-2-yl]-2-(4-bromophenyl)acetamide;N-[3-(1-adamantylmethyl)-5-phenylpyrazin-2-yl]-2-(3,4-difluorophenyl)acetamide;N-[3-(1-adamantylmethyl)-5-phenylpyrazin-2-yl]-2-(4-iodophenyl)acetamide;N-[3-(1-adamantylmethyl)-5-phenylpyrazin-2-yl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide |
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| PubChem CID | 158930296 |
| Molecular Formula | C144H144BrF7IN15O5 |
| Molecular Weight | 2504.63 g/mol |
| Exact Mass | 2501.96 |
| IUPAC Name | N-[3-(1-adamantylmethyl)-5-phenylpyrazin-2-yl]benzamide;N-[3-(1-adamantylmethyl)-5-phenylpyrazin-2-yl]-2-(4-bromophenyl)acetamide;N-[3-(1-adamantylmethyl)-5-phenylpyrazin-2-yl]-2-(3,4-difluorophenyl)acetamide;N-[3-(1-adamantylmethyl)-5-phenylpyrazin-2-yl]-2-(4-iodophenyl)acetamide;N-[3-(1-adamantylmethyl)-5-phenylpyrazin-2-yl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide |
| SMILES | O=C(Cc1c(F)c(F)c(F)c(F)c1F)Nc1ncc(-c2ccccc2)nc1CC12CC3CC(CC(C3)C1)C2.O=C(Cc1ccc(Br)cc1)Nc1ncc(-c2ccccc2)nc1CC12CC3CC(CC(C3)C1)C2.O=C(Cc1ccc(F)c(F)c1)Nc1ncc(-c2ccccc2)nc1CC12CC3CC(CC(C3)C1)C2.O=C(Cc1ccc(I)cc1)Nc1ncc(-c2ccccc2)nc1CC12CC3CC(CC(C3)C1)C2.O=C(Nc1ncc(-c2ccccc2)nc1CC12CC3CC(CC(C3)C1)C2)c1ccccc1 |
| InChI | InChI=1S/C29H30BrN3O.C29H26F5N3O.C29H29F2N3O.C29H30IN3O.C28H29N3O/c30-24-8-6-19(7-9-24)13-27(34)33-28-25(32-26(18-31-28)23-4-2-1-3-5-23)17-29-14-20-10-21(15-29)12-22(11-20)16-29;30-23-19(24(31)26(33)27(34)25(23)32)9-22(38)37-28-20(36-21(14-35-28)18-4-2-1-3-5-18)13-29-10-15-6-16(11-29)8-17(7-15)12-29;30-23-7-6-18(11-24(23)31)12-27(35)34-28-25(33-26(17-32-28)22-4-2-1-3-5-22)16-29-13-19-8-20(14-29)10-21(9-19)15-29;30-24-8-6-19(7-9-24)13-27(34)33-28-25(32-26(18-31-28)23-4-2-1-3-5-23)17-29-14-20-10-21(15-29)12-22(11-20)16-29;32-27(23-9-5-2-6-10-23)31-26-24(30-25(18-29-26)22-7-3-1-4-8-22)17-28-14-19-11-20(15-28)13-21(12-19)16-28/h1-9,18,20-22H,10-17H2,(H,31,33,34);1-5,14-17H,6-13H2,(H,35,37,38);1-7,11,17,19-21H,8-10,12-16H2,(H,32,34,35);1-9,18,20-22H,10-17H2,(H,31,33,34);1-10,18-21H,11-17H2,(H,29,31,32) |
| InChIKey | JIYUOINWQFCECX-UHFFFAOYSA-N |
| XLogP | 32.83 |
| TPSA | 274.40 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 15 |
| Rotatable Bonds | 29 |
| Heavy Atoms | 173 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2504.63 |
| LogP ≤ 5 | 32.83 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 15 |
| 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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