C204H221Cl5F15N31O19 — CID 159498521
tert-butyl 4-[2-[6-[hydroxy-(3-methylimidazol-4-yl)-(6-methyl-3-pyridinyl)methyl]-2-methoxy-4-(trifluoromethyl)quinolin-3-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-[hydroxy-(3-methylimidazol-4-yl)-[3-(piperidine-1-carbonyl)-2,4-bis(trifluoromethyl)quinolin-6-yl]methyl]piperidine-1-carboxylate;[4-chloro-3-(2-cyclohexylethyl)-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-(6-methyl-3-pyridinyl)methanol;[4-chloro-3-(cyclohexylmethyl)-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-piperidin-4-ylmethanol;(4-chloro-2-methoxy-3-phenylmethoxyquinolin-6-yl)-(3-methylimidazol-4-yl)-(6-methyl-3-pyridinyl)methanol;(2,4-dichloro-3-phenylmethoxyquinolin-6-yl)-(3-methylimidazol-4-yl)-(6-methyl-3-pyridinyl)methanol;[6-[hydroxy-(3-methylimidazol-4-yl)-piperidin-4-ylmethyl]-2,4-bis(trifluoromethyl)quinolin-3-yl]-piperidin-1-ylmethanone (PubChem CID 159498521) has the molecular formula C204H221Cl5F15N31O19 and a molecular weight of 3873.44 g/mol. Its IUPAC name is tert-butyl 4-[2-[6-[hydroxy-(3-methylimidazol-4-yl)-(6-methyl-3-pyridinyl)methyl]-2-methoxy-4-(trifluoromethyl)quinolin-3-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-[hydroxy-(3-methylimidazol-4-yl)-[3-(piperidine-1-carbonyl)-2,4-bis(trifluoromethyl)quinolin-6-yl]methyl]piperidine-1-carboxylate;[4-chloro-3-(2-cyclohexylethyl)-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-(6-methyl-3-pyridinyl)methanol;[4-chloro-3-(cyclohexylmethyl)-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-piperidin-4-ylmethanol;(4-chloro-2-methoxy-3-phenylmethoxyquinolin-6-yl)-(3-methylimidazol-4-yl)-(6-methyl-3-pyridinyl)methanol;(2,4-dichloro-3-phenylmethoxyquinolin-6-yl)-(3-methylimidazol-4-yl)-(6-methyl-3-pyridinyl)methanol;[6-[hydroxy-(3-methylimidazol-4-yl)-piperidin-4-ylmethyl]-2,4-bis(trifluoromethyl)quinolin-3-yl]-piperidin-1-ylmethanone.
| Compound Name | tert-butyl 4-[2-[6-[hydroxy-(3-methylimidazol-4-yl)-(6-methyl-3-pyridinyl)methyl]-2-methoxy-4-(trifluoromethyl)quinolin-3-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-[hydroxy-(3-methylimidazol-4-yl)-[3-(piperidine-1-carbonyl)-2,4-bis(trifluoromethyl)quinolin-6-yl]methyl]piperidine-1-carboxylate;[4-chloro-3-(2-cyclohexylethyl)-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-(6-methyl-3-pyridinyl)methanol;[4-chloro-3-(cyclohexylmethyl)-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-piperidin-4-ylmethanol;(4-chloro-2-methoxy-3-phenylmethoxyquinolin-6-yl)-(3-methylimidazol-4-yl)-(6-methyl-3-pyridinyl)methanol;(2,4-dichloro-3-phenylmethoxyquinolin-6-yl)-(3-methylimidazol-4-yl)-(6-methyl-3-pyridinyl)methanol;[6-[hydroxy-(3-methylimidazol-4-yl)-piperidin-4-ylmethyl]-2,4-bis(trifluoromethyl)quinolin-3-yl]-piperidin-1-ylmethanone |
|---|---|
| PubChem CID | 159498521 |
| Molecular Formula | C204H221Cl5F15N31O19 |
| Molecular Weight | 3873.44 g/mol |
| Exact Mass | 3868.55 |
| IUPAC Name | tert-butyl 4-[2-[6-[hydroxy-(3-methylimidazol-4-yl)-(6-methyl-3-pyridinyl)methyl]-2-methoxy-4-(trifluoromethyl)quinolin-3-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-[hydroxy-(3-methylimidazol-4-yl)-[3-(piperidine-1-carbonyl)-2,4-bis(trifluoromethyl)quinolin-6-yl]methyl]piperidine-1-carboxylate;[4-chloro-3-(2-cyclohexylethyl)-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-(6-methyl-3-pyridinyl)methanol;[4-chloro-3-(cyclohexylmethyl)-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-piperidin-4-ylmethanol;(4-chloro-2-methoxy-3-phenylmethoxyquinolin-6-yl)-(3-methylimidazol-4-yl)-(6-methyl-3-pyridinyl)methanol;(2,4-dichloro-3-phenylmethoxyquinolin-6-yl)-(3-methylimidazol-4-yl)-(6-methyl-3-pyridinyl)methanol;[6-[hydroxy-(3-methylimidazol-4-yl)-piperidin-4-ylmethyl]-2,4-bis(trifluoromethyl)quinolin-3-yl]-piperidin-1-ylmethanone |
| SMILES | COc1nc2ccc(C(O)(c3ccc(C)nc3)c3cncn3C)cc2c(C(F)(F)F)c1CCC1CCN(C(=O)OC(C)(C)C)CC1.COc1nc2ccc(C(O)(c3ccc(C)nc3)c3cncn3C)cc2c(Cl)c1CCC1CCCCC1.COc1nc2ccc(C(O)(c3ccc(C)nc3)c3cncn3C)cc2c(Cl)c1OCc1ccccc1.COc1nc2ccc(C(O)(c3cncn3C)C3CCNCC3)cc2c(Cl)c1CC1CCCCC1.Cc1ccc(C(O)(c2ccc3nc(Cl)c(OCc4ccccc4)c(Cl)c3c2)c2cncn2C)cn1.Cn1cncc1C(O)(c1ccc2nc(C(F)(F)F)c(C(=O)N3CCCCC3)c(C(F)(F)F)c2c1)C1CCN(C(=O)OC(C)(C)C)CC1.Cn1cncc1C(O)(c1ccc2nc(C(F)(F)F)c(C(=O)N3CCCCC3)c(C(F)(F)F)c2c1)C1CCNCC1 |
| InChI | InChI=1S/C34H40F3N5O4.C32H37F6N5O4.C29H33ClN4O2.C28H25ClN4O3.C27H22Cl2N4O2.C27H35ClN4O2.C27H29F6N5O2/c1-21-7-9-24(18-39-21)33(44,28-19-38-20-41(28)5)23-10-12-27-26(17-23)29(34(35,36)37)25(30(40-27)45-6)11-8-22-13-15-42(16-14-22)31(43)46-32(2,3)4;1-29(2,3)47-28(45)43-14-10-19(11-15-43)30(46,23-17-39-18-41(23)4)20-8-9-22-21(16-20)25(31(33,34)35)24(26(40-22)32(36,37)38)27(44)42-12-6-5-7-13-42;1-19-9-11-22(16-32-19)29(35,26-17-31-18-34(26)2)21-12-14-25-24(15-21)27(30)23(28(33-25)36-3)13-10-20-7-5-4-6-8-20;1-18-9-10-21(14-31-18)28(34,24-15-30-17-33(24)2)20-11-12-23-22(13-20)25(29)26(27(32-23)35-3)36-16-19-7-5-4-6-8-19;1-17-8-9-20(13-31-17)27(34,23-14-30-16-33(23)2)19-10-11-22-21(12-19)24(28)25(26(29)32-22)35-15-18-6-4-3-5-7-18;1-32-17-30-16-24(32)27(33,19-10-12-29-13-11-19)20-8-9-23-21(15-20)25(28)22(26(31-23)34-2)14-18-6-4-3-5-7-18;1-37-15-35-14-20(37)25(40,16-7-9-34-10-8-16)17-5-6-19-18(13-17)22(26(28,29)30)21(23(36-19)27(31,32)33)24(39)38-11-3-2-4-12-38/h7,9-10,12,17-20,22,44H,8,11,13-16H2,1-6H3;8-9,16-19,46H,5-7,10-15H2,1-4H3;9,11-12,14-18,20,35H,4-8,10,13H2,1-3H3;4-15,17,34H,16H2,1-3H3;3-14,16,34H,15H2,1-2H3;8-9,15-19,29,33H,3-7,10-14H2,1-2H3;5-6,13-16,34,40H,2-4,7-12H2,1H3 |
| InChIKey | LZBXGZCLUAIUDE-UHFFFAOYSA-N |
| XLogP | 40.10 |
| TPSA | 587.28 Ų |
| H-Bond Donors | 9 |
| H-Bond Acceptors | 46 |
| Rotatable Bonds | 41 |
| Heavy Atoms | 274 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3873.44 |
| LogP ≤ 5 | 40.10 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 46 |
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
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