C182H204F15N15O17 — CID 123450619
4-[2-[[2-(5-butan-2-yl-2,4-dimethylphenyl)-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(5-tert-butyl-2-methylphenyl)-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(2,4-dimethyl-5-propan-2-ylphenyl)-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(2-ethoxy-4-methyl-5-propan-2-ylphenyl)-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(2-ethoxy-5-propan-2-ylphenyl)-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid (PubChem CID 123450619) has the molecular formula C182H204F15N15O17 and a molecular weight of 3158.69 g/mol. Its IUPAC name is 4-[2-[[2-(5-butan-2-yl-2,4-dimethylphenyl)-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(5-tert-butyl-2-methylphenyl)-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(2,4-dimethyl-5-propan-2-ylphenyl)-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(2-ethoxy-4-methyl-5-propan-2-ylphenyl)-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(2-ethoxy-5-propan-2-ylphenyl)-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid.
| Compound Name | 4-[2-[[2-(5-butan-2-yl-2,4-dimethylphenyl)-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(5-tert-butyl-2-methylphenyl)-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(2,4-dimethyl-5-propan-2-ylphenyl)-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(2-ethoxy-4-methyl-5-propan-2-ylphenyl)-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(2-ethoxy-5-propan-2-ylphenyl)-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid |
|---|---|
| PubChem CID | 123450619 |
| Molecular Formula | C182H204F15N15O17 |
| Molecular Weight | 3158.69 g/mol |
| Exact Mass | 3156.53 |
| IUPAC Name | 4-[2-[[2-(5-butan-2-yl-2,4-dimethylphenyl)-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(5-tert-butyl-2-methylphenyl)-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(2,4-dimethyl-5-propan-2-ylphenyl)-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(2-ethoxy-4-methyl-5-propan-2-ylphenyl)-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(2-ethoxy-5-propan-2-ylphenyl)-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid |
| SMILES | CCC(C)c1cc(-c2ccc(C)cc2CN(Cc2cc(C)cc(C(F)(F)F)c2)c2ncc(OCCCC(=O)O)cn2)c(C)cc1C.CCOc1cc(C)c(C(C)C)cc1-c1ccc(C)cc1CN(Cc1cc(C)cc(C(F)(F)F)c1)c1ncc(OCCCC(=O)O)cn1.CCOc1ccc(C(C)C)cc1-c1ccc(C)cc1CN(Cc1cc(C)cc(C(F)(F)F)c1)c1ncc(OCCCC(=O)O)cn1.Cc1cc(CN(Cc2cc(C)ccc2-c2cc(C(C)(C)C)ccc2C)c2ncc(OCCCC(=O)O)cn2)cc(C(F)(F)F)c1.Cc1cc(CN(Cc2cc(C)ccc2-c2cc(C(C)C)c(C)cc2C)c2ncc(OCCCC(=O)O)cn2)cc(C(F)(F)F)c1 |
| InChI | InChI=1S/C37H42F3N3O4.C37H42F3N3O3.C36H40F3N3O4.2C36H40F3N3O3/c1-7-46-34-16-26(6)32(23(2)3)18-33(34)31-11-10-24(4)14-28(31)22-43(21-27-13-25(5)15-29(17-27)37(38,39)40)36-41-19-30(20-42-36)47-12-8-9-35(44)45;1-7-25(4)33-18-34(27(6)16-26(33)5)32-11-10-23(2)14-29(32)22-43(21-28-13-24(3)15-30(17-28)37(38,39)40)36-41-19-31(20-42-36)46-12-8-9-35(44)45;1-6-45-33-12-10-27(23(2)3)18-32(33)31-11-9-24(4)15-28(31)22-42(21-26-14-25(5)16-29(17-26)36(37,38)39)35-40-19-30(20-41-35)46-13-7-8-34(43)44;1-23-9-12-31(32-18-28(35(4,5)6)11-10-25(32)3)27(15-23)22-42(21-26-14-24(2)16-29(17-26)36(37,38)39)34-40-19-30(20-41-34)45-13-7-8-33(43)44;1-22(2)32-17-33(26(6)15-25(32)5)31-10-9-23(3)13-28(31)21-42(20-27-12-24(4)14-29(16-27)36(37,38)39)35-40-18-30(19-41-35)45-11-7-8-34(43)44/h10-11,13-20,23H,7-9,12,21-22H2,1-6H3,(H,44,45);10-11,13-20,25H,7-9,12,21-22H2,1-6H3,(H,44,45);9-12,14-20,23H,6-8,13,21-22H2,1-5H3,(H,43,44);9-12,14-20H,7-8,13,21-22H2,1-6H3,(H,43,44);9-10,12-19,22H,7-8,11,20-21H2,1-6H3,(H,43,44) |
| InChIKey | USAOUTVJAMQXQJ-UHFFFAOYSA-N |
| XLogP | 44.98 |
| TPSA | 396.21 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 27 |
| Rotatable Bonds | 64 |
| Heavy Atoms | 229 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3158.69 |
| LogP ≤ 5 | 44.98 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 27 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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