C120H117F11N14O17 — CID 157432663
1-[2-[[1-(2,4-difluorophenyl)cyclopropyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[[1-(2,6-difluorophenyl)cyclopropyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[[1-(2-fluoro-5-methylphenyl)cyclopropyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;2-hydroxy-1-[2-[[1-(4-methoxyphenyl)cyclohexyl]methyl]pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-[[1-(3-methoxyphenyl)cyclopropyl]methyl]pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-[[1-[3-(trifluoromethoxy)phenyl]cyclopropyl]methyl]pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]pyrimidin-5-yl]ethanone (PubChem CID 157432663) has the molecular formula C120H117F11N14O17 and a molecular weight of 2236.31 g/mol. Its IUPAC name is 1-[2-[[1-(2,4-difluorophenyl)cyclopropyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[[1-(2,6-difluorophenyl)cyclopropyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[[1-(2-fluoro-5-methylphenyl)cyclopropyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;2-hydroxy-1-[2-[[1-(4-methoxyphenyl)cyclohexyl]methyl]pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-[[1-(3-methoxyphenyl)cyclopropyl]methyl]pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-[[1-[3-(trifluoromethoxy)phenyl]cyclopropyl]methyl]pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]pyrimidin-5-yl]ethanone.
| Compound Name | 1-[2-[[1-(2,4-difluorophenyl)cyclopropyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[[1-(2,6-difluorophenyl)cyclopropyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[[1-(2-fluoro-5-methylphenyl)cyclopropyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;2-hydroxy-1-[2-[[1-(4-methoxyphenyl)cyclohexyl]methyl]pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-[[1-(3-methoxyphenyl)cyclopropyl]methyl]pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-[[1-[3-(trifluoromethoxy)phenyl]cyclopropyl]methyl]pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]pyrimidin-5-yl]ethanone |
|---|---|
| PubChem CID | 157432663 |
| Molecular Formula | C120H117F11N14O17 |
| Molecular Weight | 2236.31 g/mol |
| Exact Mass | 2234.85 |
| IUPAC Name | 1-[2-[[1-(2,4-difluorophenyl)cyclopropyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[[1-(2,6-difluorophenyl)cyclopropyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;1-[2-[[1-(2-fluoro-5-methylphenyl)cyclopropyl]methyl]pyrimidin-5-yl]-2-hydroxyethanone;2-hydroxy-1-[2-[[1-(4-methoxyphenyl)cyclohexyl]methyl]pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-[[1-(3-methoxyphenyl)cyclopropyl]methyl]pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-[[1-[3-(trifluoromethoxy)phenyl]cyclopropyl]methyl]pyrimidin-5-yl]ethanone;2-hydroxy-1-[2-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]pyrimidin-5-yl]ethanone |
| SMILES | COc1ccc(C2(Cc3ncc(C(=O)CO)cn3)CCCCC2)cc1.COc1cccc(C2(Cc3ncc(C(=O)CO)cn3)CC2)c1.Cc1ccc(F)c(C2(Cc3ncc(C(=O)CO)cn3)CC2)c1.O=C(CO)c1cnc(CC2(c3c(F)cccc3F)CC2)nc1.O=C(CO)c1cnc(CC2(c3ccc(F)cc3F)CC2)nc1.O=C(CO)c1cnc(CC2(c3cccc(C(F)(F)F)c3)CC2)nc1.O=C(CO)c1cnc(CC2(c3cccc(OC(F)(F)F)c3)CC2)nc1 |
| InChI | InChI=1S/C20H24N2O3.C17H15F3N2O3.C17H15F3N2O2.C17H17FN2O2.C17H18N2O3.2C16H14F2N2O2/c1-25-17-7-5-16(6-8-17)20(9-3-2-4-10-20)11-19-21-12-15(13-22-19)18(24)14-23;18-17(19,20)25-13-3-1-2-12(6-13)16(4-5-16)7-15-21-8-11(9-22-15)14(24)10-23;18-17(19,20)13-3-1-2-12(6-13)16(4-5-16)7-15-21-8-11(9-22-15)14(24)10-23;1-11-2-3-14(18)13(6-11)17(4-5-17)7-16-19-8-12(9-20-16)15(22)10-21;1-22-14-4-2-3-13(7-14)17(5-6-17)8-16-18-9-12(10-19-16)15(21)11-20;17-11-1-2-12(13(18)5-11)16(3-4-16)6-15-19-7-10(8-20-15)14(22)9-21;17-11-2-1-3-12(18)15(11)16(4-5-16)6-14-19-7-10(8-20-14)13(22)9-21/h5-8,12-13,23H,2-4,9-11,14H2,1H3;1-3,6,8-9,23H,4-5,7,10H2;1-3,6,8-9,23H,4-5,7,10H2;2-3,6,8-9,21H,4-5,7,10H2,1H3;2-4,7,9-10,20H,5-6,8,11H2,1H3;1-2,5,7-8,21H,3-4,6,9H2;1-3,7-8,21H,4-6,9H2 |
| InChIKey | BQSODMCIZUOHPX-UHFFFAOYSA-N |
| XLogP | 17.59 |
| TPSA | 469.25 Ų |
| H-Bond Donors | 7 |
| H-Bond Acceptors | 31 |
| Rotatable Bonds | 38 |
| Heavy Atoms | 162 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2236.31 |
| LogP ≤ 5 | 17.59 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 31 |