C189H216Cl2F4N32O28 — CID 158558024
2-[4-[1-[5-(1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid;1-[[1-[5-(1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxymethyl]cyclobutane-1-carboxylic acid;3-[1-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxy-2,2-dimethylpropanoic acid;1-[[1-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxymethyl]cyclobutane-1-carboxylic acid;4-[[1-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxymethyl]oxane-4-carboxylic acid;3-[1-[5-(6-methoxy-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxy-2,2-dimethylpropanoic acid;1-[[1-[5-(6-methoxy-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxymethyl]cyclobutane-1-carboxylic acid;4-[[1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperidin-4-yl]oxymethyl]oxane-4-carboxylic acid (PubChem CID 158558024) has the molecular formula C189H216Cl2F4N32O28 and a molecular weight of 3530.90 g/mol. Its IUPAC name is 2-[4-[1-[5-(1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid;1-[[1-[5-(1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxymethyl]cyclobutane-1-carboxylic acid;3-[1-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxy-2,2-dimethylpropanoic acid;1-[[1-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxymethyl]cyclobutane-1-carboxylic acid;4-[[1-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxymethyl]oxane-4-carboxylic acid;3-[1-[5-(6-methoxy-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxy-2,2-dimethylpropanoic acid;1-[[1-[5-(6-methoxy-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxymethyl]cyclobutane-1-carboxylic acid;4-[[1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperidin-4-yl]oxymethyl]oxane-4-carboxylic acid.
| Compound Name | 2-[4-[1-[5-(1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid;1-[[1-[5-(1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxymethyl]cyclobutane-1-carboxylic acid;3-[1-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxy-2,2-dimethylpropanoic acid;1-[[1-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxymethyl]cyclobutane-1-carboxylic acid;4-[[1-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxymethyl]oxane-4-carboxylic acid;3-[1-[5-(6-methoxy-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxy-2,2-dimethylpropanoic acid;1-[[1-[5-(6-methoxy-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxymethyl]cyclobutane-1-carboxylic acid;4-[[1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperidin-4-yl]oxymethyl]oxane-4-carboxylic acid |
|---|---|
| PubChem CID | 158558024 |
| Molecular Formula | C189H216Cl2F4N32O28 |
| Molecular Weight | 3530.90 g/mol |
| Exact Mass | 3527.58 |
| IUPAC Name | 2-[4-[1-[5-(1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid;1-[[1-[5-(1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxymethyl]cyclobutane-1-carboxylic acid;3-[1-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxy-2,2-dimethylpropanoic acid;1-[[1-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxymethyl]cyclobutane-1-carboxylic acid;4-[[1-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxymethyl]oxane-4-carboxylic acid;3-[1-[5-(6-methoxy-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxy-2,2-dimethylpropanoic acid;1-[[1-[5-(6-methoxy-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxymethyl]cyclobutane-1-carboxylic acid;4-[[1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperidin-4-yl]oxymethyl]oxane-4-carboxylic acid |
| SMILES | CC(C)(COC1CCN(c2ccc(-c3nc4ccc(Cl)cc4[nH]3)cn2)CC1)C(=O)O.COc1ccc2nc(-c3ccc(N4CCC(OCC(C)(C)C(=O)O)CC4)nc3)[nH]c2c1.COc1ccc2nc(-c3ccc(N4CCC(OCC5(C(=O)O)CCC5)CC4)nc3)[nH]c2c1.O=C(O)C1(COC2CCN(c3ccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)cn3)CC2)CCOCC1.O=C(O)C1(COC2CCN(c3ccc(-c4nc5ccc(Cl)cc5[nH]4)cn3)CC2)CCC1.O=C(O)C1(COC2CCN(c3ccc(-c4nc5ccc(F)cc5[nH]4)cn3)CC2)CCOCC1.O=C(O)C1(COC2CCN(c3ccc(-c4nc5ccccc5[nH]4)cn3)CC2)CCC1.O=C(O)CC1CCC(OC2CCN(c3ccc(-c4nc5ccccc5[nH]4)cn3)CC2)CC1 |
| InChI | InChI=1S/C25H27F3N4O4.C25H30N4O3.C24H27FN4O4.C24H28N4O4.C23H25ClN4O3.C23H28N4O4.C23H26N4O3.C22H25ClN4O3/c26-25(27,28)17-2-3-19-20(13-17)31-22(30-19)16-1-4-21(29-14-16)32-9-5-18(6-10-32)36-15-24(23(33)34)7-11-35-12-8-24;30-24(31)15-17-5-8-19(9-6-17)32-20-11-13-29(14-12-20)23-10-7-18(16-26-23)25-27-21-3-1-2-4-22(21)28-25;25-17-2-3-19-20(13-17)28-22(27-19)16-1-4-21(26-14-16)29-9-5-18(6-10-29)33-15-24(23(30)31)7-11-32-12-8-24;1-31-18-4-5-19-20(13-18)27-22(26-19)16-3-6-21(25-14-16)28-11-7-17(8-12-28)32-15-24(23(29)30)9-2-10-24;24-16-3-4-18-19(12-16)27-21(26-18)15-2-5-20(25-13-15)28-10-6-17(7-11-28)31-14-23(22(29)30)8-1-9-23;1-23(2,22(28)29)14-31-16-8-10-27(11-9-16)20-7-4-15(13-24-20)21-25-18-6-5-17(30-3)12-19(18)26-21;28-22(29)23(10-3-11-23)15-30-17-8-12-27(13-9-17)20-7-6-16(14-24-20)21-25-18-4-1-2-5-19(18)26-21;1-22(2,21(28)29)13-30-16-7-9-27(10-8-16)19-6-3-14(12-24-19)20-25-17-5-4-15(23)11-18(17)26-20/h1-4,13-14,18H,5-12,15H2,(H,30,31)(H,33,34);1-4,7,10,16-17,19-20H,5-6,8-9,11-15H2,(H,27,28)(H,30,31);1-4,13-14,18H,5-12,15H2,(H,27,28)(H,30,31);3-6,13-14,17H,2,7-12,15H2,1H3,(H,26,27)(H,29,30);2-5,12-13,17H,1,6-11,14H2,(H,26,27)(H,29,30);4-7,12-13,16H,8-11,14H2,1-3H3,(H,25,26)(H,28,29);1-2,4-7,14,17H,3,8-13,15H2,(H,25,26)(H,28,29);3-6,11-12,16H,7-10,13H2,1-2H3,(H,25,26)(H,28,29) |
| InChIKey | HQNJYLNGCYLMIY-UHFFFAOYSA-N |
| XLogP | 33.15 |
| TPSA | 767.64 Ų |
| H-Bond Donors | 16 |
| H-Bond Acceptors | 44 |
| Rotatable Bonds | 50 |
| Heavy Atoms | 255 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3530.90 |
| LogP ≤ 5 | 33.15 |
| H-Bond Donors ≤ 5 | 16 |
| H-Bond Acceptors ≤ 10 | 44 |