C139H180F4N20O16S — CID 157183858
2-[2-fluoro-6-(trifluoromethyl)phenyl]-1-[1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]ethanone;methyl 2-[[1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]methoxy]benzoate;2-[[1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]methoxy]benzamide;1-[2-[[1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]methoxy]phenyl]ethanone;1-[1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]-2-(3-methylthiophen-2-yl)ethanone;1-[1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]-2-(2-pyridin-3-ylphenyl)ethanone (PubChem CID 157183858) has the molecular formula C139H180F4N20O16S and a molecular weight of 2495.15 g/mol. Its IUPAC name is 2-[2-fluoro-6-(trifluoromethyl)phenyl]-1-[1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]ethanone;methyl 2-[[1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]methoxy]benzoate;2-[[1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]methoxy]benzamide;1-[2-[[1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]methoxy]phenyl]ethanone;1-[1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]-2-(3-methylthiophen-2-yl)ethanone;1-[1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]-2-(2-pyridin-3-ylphenyl)ethanone.
| Compound Name | 2-[2-fluoro-6-(trifluoromethyl)phenyl]-1-[1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]ethanone;methyl 2-[[1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]methoxy]benzoate;2-[[1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]methoxy]benzamide;1-[2-[[1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]methoxy]phenyl]ethanone;1-[1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]-2-(3-methylthiophen-2-yl)ethanone;1-[1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]-2-(2-pyridin-3-ylphenyl)ethanone |
|---|---|
| PubChem CID | 157183858 |
| Molecular Formula | C139H180F4N20O16S |
| Molecular Weight | 2495.15 g/mol |
| Exact Mass | 2493.35 |
| IUPAC Name | 2-[2-fluoro-6-(trifluoromethyl)phenyl]-1-[1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]ethanone;methyl 2-[[1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]methoxy]benzoate;2-[[1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]methoxy]benzamide;1-[2-[[1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]methoxy]phenyl]ethanone;1-[1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]-2-(3-methylthiophen-2-yl)ethanone;1-[1-[[3-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]piperidin-4-yl]-2-(2-pyridin-3-ylphenyl)ethanone |
| SMILES | CC(=O)c1ccccc1OCC1CCN(Cc2nccnc2OC(C)(C)C)CC1.CC(C)(C)Oc1nccnc1CN1CCC(C(=O)Cc2c(F)cccc2C(F)(F)F)CC1.CC(C)(C)Oc1nccnc1CN1CCC(C(=O)Cc2ccccc2-c2cccnc2)CC1.CC(C)(C)Oc1nccnc1CN1CCC(COc2ccccc2C(N)=O)CC1.COC(=O)c1ccccc1OCC1CCN(Cc2nccnc2OC(C)(C)C)CC1.Cc1ccsc1CC(=O)C1CCN(Cc2nccnc2OC(C)(C)C)CC1 |
| InChI | InChI=1S/C27H32N4O2.C23H27F4N3O2.C23H31N3O4.C23H31N3O3.C22H30N4O3.C21H29N3O2S/c1-27(2,3)33-26-24(29-13-14-30-26)19-31-15-10-20(11-16-31)25(32)17-21-7-4-5-9-23(21)22-8-6-12-28-18-22;1-22(2,3)32-21-19(28-9-10-29-21)14-30-11-7-15(8-12-30)20(31)13-16-17(23(25,26)27)5-4-6-18(16)24;1-23(2,3)30-21-19(24-11-12-25-21)15-26-13-9-17(10-14-26)16-29-20-8-6-5-7-18(20)22(27)28-4;1-17(27)19-7-5-6-8-21(19)28-16-18-9-13-26(14-10-18)15-20-22(25-12-11-24-20)29-23(2,3)4;1-22(2,3)29-21-18(24-10-11-25-21)14-26-12-8-16(9-13-26)15-28-19-7-5-4-6-17(19)20(23)27;1-15-7-12-27-19(15)13-18(25)16-5-10-24(11-6-16)14-17-20(23-9-8-22-17)26-21(2,3)4/h4-9,12-14,18,20H,10-11,15-17,19H2,1-3H3;4-6,9-10,15H,7-8,11-14H2,1-3H3;5-8,11-12,17H,9-10,13-16H2,1-4H3;5-8,11-12,18H,9-10,13-16H2,1-4H3;4-7,10-11,16H,8-9,12-15H2,1-3H3,(H2,23,27);7-9,12,16H,5-6,10-11,13-14H2,1-4H3 |
| InChIKey | AOWNGJNPNFOFKG-UHFFFAOYSA-N |
| XLogP | 24.55 |
| TPSA | 407.75 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 36 |
| Rotatable Bonds | 40 |
| Heavy Atoms | 180 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2495.15 |
| LogP ≤ 5 | 24.55 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 36 |