C109H72Cl2F22N18O14 — CID 159249261
4-chloro-3-(2-methoxypyrimidin-5-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide;4-chloro-3-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]benzamide;4-fluoro-3-(2-methoxypyrimidin-5-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide;4-fluoro-3-(1-methylpyrazol-4-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide;4-fluoro-3-(1H-pyrazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide;4-fluoro-3-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]benzamide (PubChem CID 159249261) has the molecular formula C109H72Cl2F22N18O14 and a molecular weight of 2346.75 g/mol. Its IUPAC name is 4-chloro-3-(2-methoxypyrimidin-5-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide;4-chloro-3-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]benzamide;4-fluoro-3-(2-methoxypyrimidin-5-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide;4-fluoro-3-(1-methylpyrazol-4-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide;4-fluoro-3-(1H-pyrazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide;4-fluoro-3-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]benzamide.
| Compound Name | 4-chloro-3-(2-methoxypyrimidin-5-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide;4-chloro-3-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]benzamide;4-fluoro-3-(2-methoxypyrimidin-5-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide;4-fluoro-3-(1-methylpyrazol-4-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide;4-fluoro-3-(1H-pyrazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide;4-fluoro-3-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]benzamide |
|---|---|
| PubChem CID | 159249261 |
| Molecular Formula | C109H72Cl2F22N18O14 |
| Molecular Weight | 2346.75 g/mol |
| Exact Mass | 2344.45 |
| IUPAC Name | 4-chloro-3-(2-methoxypyrimidin-5-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide;4-chloro-3-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]benzamide;4-fluoro-3-(2-methoxypyrimidin-5-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide;4-fluoro-3-(1-methylpyrazol-4-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide;4-fluoro-3-(1H-pyrazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide;4-fluoro-3-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]benzamide |
| SMILES | COc1ncc(-c2cc(C(=O)Nc3ccc(OC(F)(F)F)cc3)ccc2Cl)cn1.COc1ncc(-c2cc(C(=O)Nc3ccc(OC(F)(F)F)cc3)ccc2F)cn1.Cn1cc(-c2cc(C(=O)Nc3ccc(OC(F)(F)F)cc3)ccc2F)cn1.O=C(Nc1ccc(OC(F)(F)F)cc1)c1ccc(Cl)c(-c2cncnc2)c1.O=C(Nc1ccc(OC(F)(F)F)cc1)c1ccc(F)c(-c2ccn[nH]2)c1.O=C(Nc1ccc(OC(F)(F)F)cc1)c1ccc(F)c(-c2cncnc2)c1 |
| InChI | InChI=1S/C19H13ClF3N3O3.C19H13F4N3O3.C18H11ClF3N3O2.C18H13F4N3O2.C18H11F4N3O2.C17H11F4N3O2/c2*1-28-18-24-9-12(10-25-18)15-8-11(2-7-16(15)20)17(27)26-13-3-5-14(6-4-13)29-19(21,22)23;19-16-6-1-11(7-15(16)12-8-23-10-24-9-12)17(26)25-13-2-4-14(5-3-13)27-18(20,21)22;1-25-10-12(9-23-25)15-8-11(2-7-16(15)19)17(26)24-13-3-5-14(6-4-13)27-18(20,21)22;19-16-6-1-11(7-15(16)12-8-23-10-24-9-12)17(26)25-13-2-4-14(5-3-13)27-18(20,21)22;18-14-6-1-10(9-13(14)15-7-8-22-24-15)16(25)23-11-2-4-12(5-3-11)26-17(19,20)21/h2*2-10H,1H3,(H,26,27);1-10H,(H,25,26);2-10H,1H3,(H,24,26);1-10H,(H,25,26);1-9H,(H,22,24)(H,23,25) |
| InChIKey | KVBRQKGRUNEZQL-UHFFFAOYSA-N |
| XLogP | 27.52 |
| TPSA | 398.06 Ų |
| H-Bond Donors | 7 |
| H-Bond Acceptors | 25 |
| Rotatable Bonds | 26 |
| Heavy Atoms | 165 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2346.75 |
| LogP ≤ 5 | 27.52 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 25 |