C92H107F22N19O6S2 — CID 158577919
5-fluoro-N-[(4-fluoro-1-methylsulfonylpiperidin-4-yl)methyl]-6-[2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-amine;5-fluoro-N-[(4-fluorooxan-4-yl)methyl]-6-[2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-amine;1-[4-fluoro-4-[[[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone;5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]pyrimidin-4-amine (PubChem CID 158577919) has the molecular formula C92H107F22N19O6S2 and a molecular weight of 2057.08 g/mol. Its IUPAC name is 5-fluoro-N-[(4-fluoro-1-methylsulfonylpiperidin-4-yl)methyl]-6-[2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-amine;5-fluoro-N-[(4-fluorooxan-4-yl)methyl]-6-[2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-amine;1-[4-fluoro-4-[[[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone;5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]pyrimidin-4-amine.
| Compound Name | 5-fluoro-N-[(4-fluoro-1-methylsulfonylpiperidin-4-yl)methyl]-6-[2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-amine;5-fluoro-N-[(4-fluorooxan-4-yl)methyl]-6-[2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-amine;1-[4-fluoro-4-[[[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone;5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]pyrimidin-4-amine |
|---|---|
| PubChem CID | 158577919 |
| Molecular Formula | C92H107F22N19O6S2 |
| Molecular Weight | 2057.08 g/mol |
| Exact Mass | 2055.77 |
| IUPAC Name | 5-fluoro-N-[(4-fluoro-1-methylsulfonylpiperidin-4-yl)methyl]-6-[2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-amine;5-fluoro-N-[(4-fluorooxan-4-yl)methyl]-6-[2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-amine;1-[4-fluoro-4-[[[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone;5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]pyrimidin-4-amine |
| SMILES | CC(=O)N1CCC(F)(CNc2ncnc(N3CCCCC3c3ccc(C(F)(F)F)cc3)c2F)CC1.CS(=O)(=O)N1CCC(F)(CNc2ncnc(N3CCCCC3c3ccc(C(F)(F)F)cc3)c2F)CC1.Fc1c(NCC2(F)CCOCC2)ncnc1N1CCCCC1c1ccc(C(F)(F)F)cc1.O=S(=O)(N1CCC(CNc2ncnc(N3CCCCC3c3ccc(C(F)(F)F)cc3)c2F)CC1)C(F)(F)F |
| InChI | InChI=1S/C24H28F5N5O.C23H26F7N5O2S.C23H28F5N5O2S.C22H25F5N4O/c1-16(35)33-12-9-23(26,10-13-33)14-30-21-20(25)22(32-15-31-21)34-11-3-2-4-19(34)17-5-7-18(8-6-17)24(27,28)29;24-19-20(31-13-15-8-11-34(12-9-15)38(36,37)23(28,29)30)32-14-33-21(19)35-10-2-1-3-18(35)16-4-6-17(7-5-16)22(25,26)27;1-36(34,35)32-12-9-22(25,10-13-32)14-29-20-19(24)21(31-15-30-20)33-11-3-2-4-18(33)16-5-7-17(8-6-16)23(26,27)28;23-18-19(28-13-21(24)8-11-32-12-9-21)29-14-30-20(18)31-10-2-1-3-17(31)15-4-6-16(7-5-15)22(25,26)27/h5-8,15,19H,2-4,9-14H2,1H3,(H,30,31,32);4-7,14-15,18H,1-3,8-13H2,(H,31,32,33);5-8,15,18H,2-4,9-14H2,1H3,(H,29,30,31);4-7,14,17H,1-3,8-13H2,(H,28,29,30) |
| InChIKey | HSWTZWWTLIEDDY-UHFFFAOYSA-N |
| XLogP | 20.31 |
| TPSA | 268.50 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 22 |
| Rotatable Bonds | 22 |
| Heavy Atoms | 141 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2057.08 |
| LogP ≤ 5 | 20.31 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 22 |