C124H124BrF7IN15O5 — CID 159531859
2-(4-bromophenyl)-N-[3-(cyclohexylmethyl)-5-phenylpyrazin-2-yl]acetamide;N-[3-(cyclohexylmethyl)-5-phenylpyrazin-2-yl]benzamide;N-[3-(cyclohexylmethyl)-5-phenylpyrazin-2-yl]-2-(3,4-difluorophenyl)acetamide;N-[3-(cyclohexylmethyl)-5-phenylpyrazin-2-yl]-2-(4-iodophenyl)acetamide;N-[3-(cyclohexylmethyl)-5-phenylpyrazin-2-yl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide (PubChem CID 159531859) has the molecular formula C124H124BrF7IN15O5 and a molecular weight of 2244.25 g/mol. Its IUPAC name is 2-(4-bromophenyl)-N-[3-(cyclohexylmethyl)-5-phenylpyrazin-2-yl]acetamide;N-[3-(cyclohexylmethyl)-5-phenylpyrazin-2-yl]benzamide;N-[3-(cyclohexylmethyl)-5-phenylpyrazin-2-yl]-2-(3,4-difluorophenyl)acetamide;N-[3-(cyclohexylmethyl)-5-phenylpyrazin-2-yl]-2-(4-iodophenyl)acetamide;N-[3-(cyclohexylmethyl)-5-phenylpyrazin-2-yl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide.
| Compound Name | 2-(4-bromophenyl)-N-[3-(cyclohexylmethyl)-5-phenylpyrazin-2-yl]acetamide;N-[3-(cyclohexylmethyl)-5-phenylpyrazin-2-yl]benzamide;N-[3-(cyclohexylmethyl)-5-phenylpyrazin-2-yl]-2-(3,4-difluorophenyl)acetamide;N-[3-(cyclohexylmethyl)-5-phenylpyrazin-2-yl]-2-(4-iodophenyl)acetamide;N-[3-(cyclohexylmethyl)-5-phenylpyrazin-2-yl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide |
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| PubChem CID | 159531859 |
| Molecular Formula | C124H124BrF7IN15O5 |
| Molecular Weight | 2244.25 g/mol |
| Exact Mass | 2241.80 |
| IUPAC Name | 2-(4-bromophenyl)-N-[3-(cyclohexylmethyl)-5-phenylpyrazin-2-yl]acetamide;N-[3-(cyclohexylmethyl)-5-phenylpyrazin-2-yl]benzamide;N-[3-(cyclohexylmethyl)-5-phenylpyrazin-2-yl]-2-(3,4-difluorophenyl)acetamide;N-[3-(cyclohexylmethyl)-5-phenylpyrazin-2-yl]-2-(4-iodophenyl)acetamide;N-[3-(cyclohexylmethyl)-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)nc1CC1CCCCC1.O=C(Cc1ccc(Br)cc1)Nc1ncc(-c2ccccc2)nc1CC1CCCCC1.O=C(Cc1ccc(F)c(F)c1)Nc1ncc(-c2ccccc2)nc1CC1CCCCC1.O=C(Cc1ccc(I)cc1)Nc1ncc(-c2ccccc2)nc1CC1CCCCC1.O=C(Nc1ncc(-c2ccccc2)nc1CC1CCCCC1)c1ccccc1 |
| InChI | InChI=1S/C25H26BrN3O.C25H22F5N3O.C25H25F2N3O.C25H26IN3O.C24H25N3O/c26-21-13-11-19(12-14-21)16-24(30)29-25-22(15-18-7-3-1-4-8-18)28-23(17-27-25)20-9-5-2-6-10-20;26-20-16(21(27)23(29)24(30)22(20)28)12-19(34)33-25-17(11-14-7-3-1-4-8-14)32-18(13-31-25)15-9-5-2-6-10-15;26-20-12-11-18(13-21(20)27)15-24(31)30-25-22(14-17-7-3-1-4-8-17)29-23(16-28-25)19-9-5-2-6-10-19;26-21-13-11-19(12-14-21)16-24(30)29-25-22(15-18-7-3-1-4-8-18)28-23(17-27-25)20-9-5-2-6-10-20;28-24(20-14-8-3-9-15-20)27-23-21(16-18-10-4-1-5-11-18)26-22(17-25-23)19-12-6-2-7-13-19/h2,5-6,9-14,17-18H,1,3-4,7-8,15-16H2,(H,27,29,30);2,5-6,9-10,13-14H,1,3-4,7-8,11-12H2,(H,31,33,34);2,5-6,9-13,16-17H,1,3-4,7-8,14-15H2,(H,28,30,31);2,5-6,9-14,17-18H,1,3-4,7-8,15-16H2,(H,27,29,30);2-3,6-9,12-15,17-18H,1,4-5,10-11,16H2,(H,25,27,28) |
| InChIKey | MDCFRCKODWCJJE-UHFFFAOYSA-N |
| XLogP | 29.65 |
| TPSA | 274.40 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 15 |
| Rotatable Bonds | 29 |
| Heavy Atoms | 153 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2244.25 |
| LogP ≤ 5 | 29.65 |
| 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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