C122H128F18N10O18 — CID 159019995
2-[4-(hydroxymethyl)phenoxy]-1-[(3R)-3-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone;2-[4-(hydroxymethyl)phenoxy]-1-[(3S)-3-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone;2-[4-(hydroxymethyl)phenoxy]-1-[(3S)-3-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolidin-1-yl]ethanone;2-[4-(hydroxymethyl)phenoxy]-1-[(3R)-3-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolidin-1-yl]ethanone;2-[4-(hydroxymethyl)phenoxy]-1-[(3R)-3-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidin-1-yl]ethanone;2-[4-(hydroxymethyl)phenoxy]-1-[(3S)-3-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidin-1-yl]ethanone (PubChem CID 159019995) has the molecular formula C122H128F18N10O18 and a molecular weight of 2364.38 g/mol. Its IUPAC name is 2-[4-(hydroxymethyl)phenoxy]-1-[(3R)-3-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone;2-[4-(hydroxymethyl)phenoxy]-1-[(3S)-3-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone;2-[4-(hydroxymethyl)phenoxy]-1-[(3S)-3-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolidin-1-yl]ethanone;2-[4-(hydroxymethyl)phenoxy]-1-[(3R)-3-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolidin-1-yl]ethanone;2-[4-(hydroxymethyl)phenoxy]-1-[(3R)-3-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidin-1-yl]ethanone;2-[4-(hydroxymethyl)phenoxy]-1-[(3S)-3-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidin-1-yl]ethanone.
| Compound Name | 2-[4-(hydroxymethyl)phenoxy]-1-[(3R)-3-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone;2-[4-(hydroxymethyl)phenoxy]-1-[(3S)-3-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone;2-[4-(hydroxymethyl)phenoxy]-1-[(3S)-3-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolidin-1-yl]ethanone;2-[4-(hydroxymethyl)phenoxy]-1-[(3R)-3-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolidin-1-yl]ethanone;2-[4-(hydroxymethyl)phenoxy]-1-[(3R)-3-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidin-1-yl]ethanone;2-[4-(hydroxymethyl)phenoxy]-1-[(3S)-3-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidin-1-yl]ethanone |
|---|---|
| PubChem CID | 159019995 |
| Molecular Formula | C122H128F18N10O18 |
| Molecular Weight | 2364.38 g/mol |
| Exact Mass | 2362.91 |
| IUPAC Name | 2-[4-(hydroxymethyl)phenoxy]-1-[(3R)-3-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone;2-[4-(hydroxymethyl)phenoxy]-1-[(3S)-3-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone;2-[4-(hydroxymethyl)phenoxy]-1-[(3S)-3-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolidin-1-yl]ethanone;2-[4-(hydroxymethyl)phenoxy]-1-[(3R)-3-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolidin-1-yl]ethanone;2-[4-(hydroxymethyl)phenoxy]-1-[(3R)-3-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidin-1-yl]ethanone;2-[4-(hydroxymethyl)phenoxy]-1-[(3S)-3-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidin-1-yl]ethanone |
| SMILES | O=C(COc1ccc(CO)cc1)N1CC[C@@H](Cc2ccccc2C(F)(F)F)C1.O=C(COc1ccc(CO)cc1)N1CC[C@@H](Cc2cnccc2C(F)(F)F)C1.O=C(COc1ccc(CO)cc1)N1CC[C@@H](Cc2ncccc2C(F)(F)F)C1.O=C(COc1ccc(CO)cc1)N1CC[C@H](Cc2ccccc2C(F)(F)F)C1.O=C(COc1ccc(CO)cc1)N1CC[C@H](Cc2cnccc2C(F)(F)F)C1.O=C(COc1ccc(CO)cc1)N1CC[C@H](Cc2ncccc2C(F)(F)F)C1 |
| InChI | InChI=1S/2C21H22F3NO3.4C20H21F3N2O3/c2*22-21(23,24)19-4-2-1-3-17(19)11-16-9-10-25(12-16)20(27)14-28-18-7-5-15(13-26)6-8-18;2*21-20(22,23)18-5-7-24-10-16(18)9-15-6-8-25(11-15)19(27)13-28-17-3-1-14(12-26)2-4-17;2*21-20(22,23)17-2-1-8-24-18(17)10-15-7-9-25(11-15)19(27)13-28-16-5-3-14(12-26)4-6-16/h2*1-8,16,26H,9-14H2;2*1-5,7,10,15,26H,6,8-9,11-13H2;2*1-6,8,15,26H,7,9-13H2/t2*16-;4*15-/m101010/s1 |
| InChIKey | JTOKHGRQJZYENG-OPSWLCEWSA-N |
| XLogP | 19.59 |
| TPSA | 350.18 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 22 |
| Rotatable Bonds | 36 |
| Heavy Atoms | 168 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2364.38 |
| LogP ≤ 5 | 19.59 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 22 |