C149H159BrCl5F8I2N21O9 — CID 161160214
3-bromo-4-fluoro-N-[(5-fluoro-1-propylbenzimidazol-2-yl)methyl]-N-propylbenzamide;5-chloro-N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-2-methoxy-N-prop-2-enylbenzamide;5-chloro-N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-2-methoxy-N-propylbenzamide;N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-N-propyl-3-(trifluoromethyl)benzamide;N-[(5-fluoro-1-propylbenzimidazol-2-yl)methyl]-3-iodo-N-methylbenzamide;N-[(5-fluoro-1-propylbenzimidazol-2-yl)methyl]-3-iodo-N-prop-2-enylbenzamide;N-[(5-fluoro-1-propylbenzimidazol-2-yl)methyl]-3-methyl-N-propylbenzamide (PubChem CID 161160214) has the molecular formula C149H159BrCl5F8I2N21O9 and a molecular weight of 3051.01 g/mol. Its IUPAC name is 3-bromo-4-fluoro-N-[(5-fluoro-1-propylbenzimidazol-2-yl)methyl]-N-propylbenzamide;5-chloro-N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-2-methoxy-N-prop-2-enylbenzamide;5-chloro-N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-2-methoxy-N-propylbenzamide;N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-N-propyl-3-(trifluoromethyl)benzamide;N-[(5-fluoro-1-propylbenzimidazol-2-yl)methyl]-3-iodo-N-methylbenzamide;N-[(5-fluoro-1-propylbenzimidazol-2-yl)methyl]-3-iodo-N-prop-2-enylbenzamide;N-[(5-fluoro-1-propylbenzimidazol-2-yl)methyl]-3-methyl-N-propylbenzamide.
| Compound Name | 3-bromo-4-fluoro-N-[(5-fluoro-1-propylbenzimidazol-2-yl)methyl]-N-propylbenzamide;5-chloro-N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-2-methoxy-N-prop-2-enylbenzamide;5-chloro-N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-2-methoxy-N-propylbenzamide;N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-N-propyl-3-(trifluoromethyl)benzamide;N-[(5-fluoro-1-propylbenzimidazol-2-yl)methyl]-3-iodo-N-methylbenzamide;N-[(5-fluoro-1-propylbenzimidazol-2-yl)methyl]-3-iodo-N-prop-2-enylbenzamide;N-[(5-fluoro-1-propylbenzimidazol-2-yl)methyl]-3-methyl-N-propylbenzamide |
|---|---|
| PubChem CID | 161160214 |
| Molecular Formula | C149H159BrCl5F8I2N21O9 |
| Molecular Weight | 3051.01 g/mol |
| Exact Mass | 3045.82 |
| IUPAC Name | 3-bromo-4-fluoro-N-[(5-fluoro-1-propylbenzimidazol-2-yl)methyl]-N-propylbenzamide;5-chloro-N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-2-methoxy-N-prop-2-enylbenzamide;5-chloro-N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-2-methoxy-N-propylbenzamide;N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-N-propyl-3-(trifluoromethyl)benzamide;N-[(5-fluoro-1-propylbenzimidazol-2-yl)methyl]-3-iodo-N-methylbenzamide;N-[(5-fluoro-1-propylbenzimidazol-2-yl)methyl]-3-iodo-N-prop-2-enylbenzamide;N-[(5-fluoro-1-propylbenzimidazol-2-yl)methyl]-3-methyl-N-propylbenzamide |
| SMILES | C=CCN(Cc1nc2cc(F)ccc2n1CCC)C(=O)c1cccc(I)c1.C=CCN(Cc1nc2ccc(Cl)cc2n1CCC)C(=O)c1cc(Cl)ccc1OC.CCCN(Cc1nc2cc(F)ccc2n1CCC)C(=O)c1ccc(F)c(Br)c1.CCCN(Cc1nc2cc(F)ccc2n1CCC)C(=O)c1cccc(C)c1.CCCN(Cc1nc2ccc(Cl)cc2n1CCC)C(=O)c1cc(Cl)ccc1OC.CCCN(Cc1nc2ccc(Cl)cc2n1CCC)C(=O)c1cccc(C(F)(F)F)c1.CCCn1c(CN(C)C(=O)c2cccc(I)c2)nc2cc(F)ccc21 |
| InChI | InChI=1S/C22H25Cl2N3O2.C22H23Cl2N3O2.C22H23ClF3N3O.C22H26FN3O.C21H22BrF2N3O.C21H21FIN3O.C19H19FIN3O/c2*1-4-10-26(22(28)17-12-15(23)7-9-20(17)29-3)14-21-25-18-8-6-16(24)13-19(18)27(21)11-5-2;1-3-10-28(21(30)15-6-5-7-16(12-15)22(24,25)26)14-20-27-18-9-8-17(23)13-19(18)29(20)11-4-2;1-4-11-25(22(27)17-8-6-7-16(3)13-17)15-21-24-19-14-18(23)9-10-20(19)26(21)12-5-2;1-3-9-26(21(28)14-5-7-17(24)16(22)11-14)13-20-25-18-12-15(23)6-8-19(18)27(20)10-4-2;1-3-10-25(21(27)15-6-5-7-17(23)12-15)14-20-24-18-13-16(22)8-9-19(18)26(20)11-4-2;1-3-9-24-17-8-7-14(20)11-16(17)22-18(24)12-23(2)19(25)13-5-4-6-15(21)10-13/h6-9,12-13H,4-5,10-11,14H2,1-3H3;4,6-9,12-13H,1,5,10-11,14H2,2-3H3;5-9,12-13H,3-4,10-11,14H2,1-2H3;6-10,13-14H,4-5,11-12,15H2,1-3H3;5-8,11-12H,3-4,9-10,13H2,1-2H3;3,5-9,12-13H,1,4,10-11,14H2,2H3;4-8,10-11H,3,9,12H2,1-2H3 |
| InChIKey | UPVADKNODIIDKY-UHFFFAOYSA-N |
| XLogP | 37.54 |
| TPSA | 285.37 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 23 |
| Rotatable Bonds | 49 |
| Heavy Atoms | 195 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3051.01 |
| LogP ≤ 5 | 37.54 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 23 |
| Structural Alerts | {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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