C117H128F2N8O11 — CID 161115944
1-amino-2-(4-fluorophenyl)-5-phenylpentan-3-one;(2R)-1-amino-2-(2-fluorophenyl)-5-pyridin-3-ylpentan-3-one;(2S)-1-amino-5-phenyl-2-pyridin-4-ylpentan-3-one;(2R)-1-amino-5-phenyl-2-pyridin-4-ylpentan-3-one;1-hydroxy-2-(4-methoxyphenyl)-5-phenylpentan-3-one;1-hydroxy-2-(3-methylphenyl)-5-phenylpentan-3-one;(2S)-1-hydroxy-5-phenyl-2-pyridin-4-ylpentan-3-one (PubChem CID 161115944) has the molecular formula C117H128F2N8O11 and a molecular weight of 1860.35 g/mol. Its IUPAC name is 1-amino-2-(4-fluorophenyl)-5-phenylpentan-3-one;(2R)-1-amino-2-(2-fluorophenyl)-5-pyridin-3-ylpentan-3-one;(2S)-1-amino-5-phenyl-2-pyridin-4-ylpentan-3-one;(2R)-1-amino-5-phenyl-2-pyridin-4-ylpentan-3-one;1-hydroxy-2-(4-methoxyphenyl)-5-phenylpentan-3-one;1-hydroxy-2-(3-methylphenyl)-5-phenylpentan-3-one;(2S)-1-hydroxy-5-phenyl-2-pyridin-4-ylpentan-3-one.
| Compound Name | 1-amino-2-(4-fluorophenyl)-5-phenylpentan-3-one;(2R)-1-amino-2-(2-fluorophenyl)-5-pyridin-3-ylpentan-3-one;(2S)-1-amino-5-phenyl-2-pyridin-4-ylpentan-3-one;(2R)-1-amino-5-phenyl-2-pyridin-4-ylpentan-3-one;1-hydroxy-2-(4-methoxyphenyl)-5-phenylpentan-3-one;1-hydroxy-2-(3-methylphenyl)-5-phenylpentan-3-one;(2S)-1-hydroxy-5-phenyl-2-pyridin-4-ylpentan-3-one |
|---|---|
| PubChem CID | 161115944 |
| Molecular Formula | C117H128F2N8O11 |
| Molecular Weight | 1860.35 g/mol |
| Exact Mass | 1858.97 |
| IUPAC Name | 1-amino-2-(4-fluorophenyl)-5-phenylpentan-3-one;(2R)-1-amino-2-(2-fluorophenyl)-5-pyridin-3-ylpentan-3-one;(2S)-1-amino-5-phenyl-2-pyridin-4-ylpentan-3-one;(2R)-1-amino-5-phenyl-2-pyridin-4-ylpentan-3-one;1-hydroxy-2-(4-methoxyphenyl)-5-phenylpentan-3-one;1-hydroxy-2-(3-methylphenyl)-5-phenylpentan-3-one;(2S)-1-hydroxy-5-phenyl-2-pyridin-4-ylpentan-3-one |
| SMILES | COc1ccc(C(CO)C(=O)CCc2ccccc2)cc1.Cc1cccc(C(CO)C(=O)CCc2ccccc2)c1.NCC(C(=O)CCc1ccccc1)c1ccc(F)cc1.NC[C@@H](C(=O)CCc1ccccc1)c1ccncc1.NC[C@H](C(=O)CCc1ccccc1)c1ccncc1.NC[C@H](C(=O)CCc1cccnc1)c1ccccc1F.O=C(CCc1ccccc1)[C@H](CO)c1ccncc1 |
| InChI | InChI=1S/C18H20O3.C18H20O2.C17H18FNO.C16H17FN2O.2C16H18N2O.C16H17NO2/c1-21-16-10-8-15(9-11-16)17(13-19)18(20)12-7-14-5-3-2-4-6-14;1-14-6-5-9-16(12-14)17(13-19)18(20)11-10-15-7-3-2-4-8-15;18-15-9-7-14(8-10-15)16(12-19)17(20)11-6-13-4-2-1-3-5-13;17-15-6-2-1-5-13(15)14(10-18)16(20)8-7-12-4-3-9-19-11-12;2*17-12-15(14-8-10-18-11-9-14)16(19)7-6-13-4-2-1-3-5-13;18-12-15(14-8-10-17-11-9-14)16(19)7-6-13-4-2-1-3-5-13/h2-6,8-11,17,19H,7,12-13H2,1H3;2-9,12,17,19H,10-11,13H2,1H3;1-5,7-10,16H,6,11-12,19H2;1-6,9,11,14H,7-8,10,18H2;2*1-5,8-11,15H,6-7,12,17H2;1-5,8-11,15,18H,6-7,12H2/t;;;14-;3*15-/m...0101/s1 |
| InChIKey | UKHXYZCISWLSRI-LLXFTVMTSA-N |
| XLogP | 18.79 |
| TPSA | 345.05 Ų |
| H-Bond Donors | 7 |
| H-Bond Acceptors | 19 |
| Rotatable Bonds | 43 |
| Heavy Atoms | 138 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1860.35 |
| LogP ≤ 5 | 18.79 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 19 |