C165H167F16N25O25 — CID 158034954
4-fluoro-3-[[1-[5-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid;3-[[1-[5-[[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid;2-[[1-[5-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid;3-[[1-[5-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid;3-[[1-[5-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid (PubChem CID 158034954) has the molecular formula C165H167F16N25O25 and a molecular weight of 3204.27 g/mol. Its IUPAC name is 4-fluoro-3-[[1-[5-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid;3-[[1-[5-[[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid;2-[[1-[5-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid;3-[[1-[5-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid;3-[[1-[5-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid.
| Compound Name | 4-fluoro-3-[[1-[5-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid;3-[[1-[5-[[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid;2-[[1-[5-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid;3-[[1-[5-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid;3-[[1-[5-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid |
|---|---|
| PubChem CID | 158034954 |
| Molecular Formula | C165H167F16N25O25 |
| Molecular Weight | 3204.27 g/mol |
| Exact Mass | 3202.23 |
| IUPAC Name | 4-fluoro-3-[[1-[5-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid;3-[[1-[5-[[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid;2-[[1-[5-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid;3-[[1-[5-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid;3-[[1-[5-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid |
| SMILES | CC1CCCN(c2nc(C(F)(F)F)c(C(=O)Nc3ccc(N4CCC(COc5cccc(C(=O)O)c5)CC4)nc3)o2)C1.O=C(O)c1ccc(F)c(OCC2CCN(c3ccc(NC(=O)c4oc(N5CCC(c6ccccc6)CC5)nc4C(F)(F)F)cn3)CC2)c1.O=C(O)c1cccc(COC2CCN(c3ccc(NC(=O)c4oc(N5CCC(c6ccccc6)CC5)nc4C(F)(F)F)cn3)CC2)c1.O=C(O)c1cccc(OCC2CCN(c3ccc(NC(=O)c4oc(N5CCC(c6ccccc6)CC5)nc4C(F)(F)F)cn3)CC2)c1.O=C(O)c1ccccc1OCC1CCN(c2ccc(NC(=O)c3oc(N4CCC(c5ccccc5)CC4)nc3C(F)(F)F)cn2)CC1 |
| InChI | InChI=1S/C34H33F4N5O5.3C34H34F3N5O5.C29H32F3N5O5/c35-26-8-6-24(32(45)46)18-27(26)47-20-21-10-14-42(15-11-21)28-9-7-25(19-39-28)40-31(44)29-30(34(36,37)38)41-33(48-29)43-16-12-23(13-17-43)22-4-2-1-3-5-22;35-34(36,37)30-29(47-33(40-30)42-15-11-24(12-16-42)23-6-2-1-3-7-23)31(43)39-26-9-10-28(38-20-26)41-17-13-27(14-18-41)46-21-22-5-4-8-25(19-22)32(44)45;35-34(36,37)30-29(47-33(40-30)42-18-14-24(15-19-42)23-6-2-1-3-7-23)31(43)39-25-10-11-28(38-20-25)41-16-12-22(13-17-41)21-46-27-9-5-4-8-26(27)32(44)45;35-34(36,37)30-29(47-33(40-30)42-17-13-24(14-18-42)23-5-2-1-3-6-23)31(43)39-26-9-10-28(38-20-26)41-15-11-22(12-16-41)21-46-27-8-4-7-25(19-27)32(44)45;1-18-4-3-11-37(16-18)28-35-25(29(30,31)32)24(42-28)26(38)34-21-7-8-23(33-15-21)36-12-9-19(10-13-36)17-41-22-6-2-5-20(14-22)27(39)40/h1-9,18-19,21,23H,10-17,20H2,(H,40,44)(H,45,46);1-10,19-20,24,27H,11-18,21H2,(H,39,43)(H,44,45);1-11,20,22,24H,12-19,21H2,(H,39,43)(H,44,45);1-10,19-20,22,24H,11-18,21H2,(H,39,43)(H,44,45);2,5-8,14-15,18-19H,3-4,9-13,16-17H2,1H3,(H,34,38)(H,39,40) |
| InChIKey | FHQDBHLGMSDMGB-UHFFFAOYSA-N |
| XLogP | 32.47 |
| TPSA | 605.15 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 40 |
| Rotatable Bonds | 44 |
| Heavy Atoms | 231 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3204.27 |
| LogP ≤ 5 | 32.47 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 40 |