C129H134BrF7IN15O5 — CID 157191765
2-(4-bromophenyl)-N-[3-(2-cyclohexylethyl)-5-phenylpyrazin-2-yl]acetamide;N-[3-(2-cyclohexylethyl)-5-phenylpyrazin-2-yl]benzamide;N-[3-(2-cyclohexylethyl)-5-phenylpyrazin-2-yl]-2-(3,4-difluorophenyl)acetamide;N-[3-(2-cyclohexylethyl)-5-phenylpyrazin-2-yl]-2-(4-iodophenyl)acetamide;N-[3-(2-cyclohexylethyl)-5-phenylpyrazin-2-yl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide (PubChem CID 157191765) has the molecular formula C129H134BrF7IN15O5 and a molecular weight of 2314.38 g/mol. Its IUPAC name is 2-(4-bromophenyl)-N-[3-(2-cyclohexylethyl)-5-phenylpyrazin-2-yl]acetamide;N-[3-(2-cyclohexylethyl)-5-phenylpyrazin-2-yl]benzamide;N-[3-(2-cyclohexylethyl)-5-phenylpyrazin-2-yl]-2-(3,4-difluorophenyl)acetamide;N-[3-(2-cyclohexylethyl)-5-phenylpyrazin-2-yl]-2-(4-iodophenyl)acetamide;N-[3-(2-cyclohexylethyl)-5-phenylpyrazin-2-yl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide.
| Compound Name | 2-(4-bromophenyl)-N-[3-(2-cyclohexylethyl)-5-phenylpyrazin-2-yl]acetamide;N-[3-(2-cyclohexylethyl)-5-phenylpyrazin-2-yl]benzamide;N-[3-(2-cyclohexylethyl)-5-phenylpyrazin-2-yl]-2-(3,4-difluorophenyl)acetamide;N-[3-(2-cyclohexylethyl)-5-phenylpyrazin-2-yl]-2-(4-iodophenyl)acetamide;N-[3-(2-cyclohexylethyl)-5-phenylpyrazin-2-yl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide |
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| PubChem CID | 157191765 |
| Molecular Formula | C129H134BrF7IN15O5 |
| Molecular Weight | 2314.38 g/mol |
| Exact Mass | 2311.88 |
| IUPAC Name | 2-(4-bromophenyl)-N-[3-(2-cyclohexylethyl)-5-phenylpyrazin-2-yl]acetamide;N-[3-(2-cyclohexylethyl)-5-phenylpyrazin-2-yl]benzamide;N-[3-(2-cyclohexylethyl)-5-phenylpyrazin-2-yl]-2-(3,4-difluorophenyl)acetamide;N-[3-(2-cyclohexylethyl)-5-phenylpyrazin-2-yl]-2-(4-iodophenyl)acetamide;N-[3-(2-cyclohexylethyl)-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)nc1CCC1CCCCC1.O=C(Cc1ccc(Br)cc1)Nc1ncc(-c2ccccc2)nc1CCC1CCCCC1.O=C(Cc1ccc(F)c(F)c1)Nc1ncc(-c2ccccc2)nc1CCC1CCCCC1.O=C(Cc1ccc(I)cc1)Nc1ncc(-c2ccccc2)nc1CCC1CCCCC1.O=C(Nc1ncc(-c2ccccc2)nc1CCC1CCCCC1)c1ccccc1 |
| InChI | InChI=1S/C26H28BrN3O.C26H24F5N3O.C26H27F2N3O.C26H28IN3O.C25H27N3O/c27-22-14-11-20(12-15-22)17-25(31)30-26-23(16-13-19-7-3-1-4-8-19)29-24(18-28-26)21-9-5-2-6-10-21;27-21-17(22(28)24(30)25(31)23(21)29)13-20(35)34-26-18(12-11-15-7-3-1-4-8-15)33-19(14-32-26)16-9-5-2-6-10-16;27-21-13-11-19(15-22(21)28)16-25(32)31-26-23(14-12-18-7-3-1-4-8-18)30-24(17-29-26)20-9-5-2-6-10-20;27-22-14-11-20(12-15-22)17-25(31)30-26-23(16-13-19-7-3-1-4-8-19)29-24(18-28-26)21-9-5-2-6-10-21;29-25(21-14-8-3-9-15-21)28-24-22(17-16-19-10-4-1-5-11-19)27-23(18-26-24)20-12-6-2-7-13-20/h2,5-6,9-12,14-15,18-19H,1,3-4,7-8,13,16-17H2,(H,28,30,31);2,5-6,9-10,14-15H,1,3-4,7-8,11-13H2,(H,32,34,35);2,5-6,9-11,13,15,17-18H,1,3-4,7-8,12,14,16H2,(H,29,31,32);2,5-6,9-12,14-15,18-19H,1,3-4,7-8,13,16-17H2,(H,28,30,31);2-3,6-9,12-15,18-19H,1,4-5,10-11,16-17H2,(H,26,28,29) |
| InChIKey | APTWQZFTMXCCQT-UHFFFAOYSA-N |
| XLogP | 31.60 |
| TPSA | 274.40 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 15 |
| Rotatable Bonds | 34 |
| Heavy Atoms | 158 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2314.38 |
| LogP ≤ 5 | 31.60 |
| 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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