C112H115F3N20O6 — CID 158885344
methyl 3-[4-[3-(4-methylphenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-2-phenylpropanoate;2-[4-[3-(4-methylphenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-1-phenylethanol;3-[4-[3-(4-methylphenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-2-phenylpropanoic acid;1-[4-[3-(4-methylphenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone (PubChem CID 158885344) has the molecular formula C112H115F3N20O6 and a molecular weight of 1894.28 g/mol. Its IUPAC name is methyl 3-[4-[3-(4-methylphenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-2-phenylpropanoate;2-[4-[3-(4-methylphenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-1-phenylethanol;3-[4-[3-(4-methylphenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-2-phenylpropanoic acid;1-[4-[3-(4-methylphenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone.
| Compound Name | methyl 3-[4-[3-(4-methylphenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-2-phenylpropanoate;2-[4-[3-(4-methylphenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-1-phenylethanol;3-[4-[3-(4-methylphenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-2-phenylpropanoic acid;1-[4-[3-(4-methylphenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone |
|---|---|
| PubChem CID | 158885344 |
| Molecular Formula | C112H115F3N20O6 |
| Molecular Weight | 1894.28 g/mol |
| Exact Mass | 1892.93 |
| IUPAC Name | methyl 3-[4-[3-(4-methylphenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-2-phenylpropanoate;2-[4-[3-(4-methylphenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-1-phenylethanol;3-[4-[3-(4-methylphenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-2-phenylpropanoic acid;1-[4-[3-(4-methylphenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone |
| SMILES | COC(=O)C(CN1CCC(c2cc(-c3ccc(C)cc3)nn2-c2ncccn2)CC1)c1ccccc1.Cc1ccc(-c2cc(C3CCN(C(=O)Cc4ccccc4C(F)(F)F)CC3)n(-c3ncccn3)n2)cc1.Cc1ccc(-c2cc(C3CCN(CC(C(=O)O)c4ccccc4)CC3)n(-c3ncccn3)n2)cc1.Cc1ccc(-c2cc(C3CCN(CC(O)c4ccccc4)CC3)n(-c3ncccn3)n2)cc1 |
| InChI | InChI=1S/C29H31N5O2.C28H26F3N5O.C28H29N5O2.C27H29N5O/c1-21-9-11-23(12-10-21)26-19-27(34(32-26)29-30-15-6-16-31-29)24-13-17-33(18-14-24)20-25(28(35)36-2)22-7-4-3-5-8-22;1-19-7-9-20(10-8-19)24-18-25(36(34-24)27-32-13-4-14-33-27)21-11-15-35(16-12-21)26(37)17-22-5-2-3-6-23(22)28(29,30)31;1-20-8-10-22(11-9-20)25-18-26(33(31-25)28-29-14-5-15-30-28)23-12-16-32(17-13-23)19-24(27(34)35)21-6-3-2-4-7-21;1-20-8-10-21(11-9-20)24-18-25(32(30-24)27-28-14-5-15-29-27)22-12-16-31(17-13-22)19-26(33)23-6-3-2-4-7-23/h3-12,15-16,19,24-25H,13-14,17-18,20H2,1-2H3;2-10,13-14,18,21H,11-12,15-17H2,1H3;2-11,14-15,18,23-24H,12-13,16-17,19H2,1H3,(H,34,35);2-11,14-15,18,22,26,33H,12-13,16-17,19H2,1H3 |
| InChIKey | JDODGFUKLXHLHC-UHFFFAOYSA-N |
| XLogP | 19.62 |
| TPSA | 288.26 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 24 |
| Rotatable Bonds | 25 |
| Heavy Atoms | 141 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1894.28 |
| LogP ≤ 5 | 19.62 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 24 |