C181H199F15N16O20 — CID 123537242
4-[2-[[5-ethoxy-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[5-hydroxy-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[5-methyl-2-[2-methyl-5-(2-methylpropanoyl)phenyl]phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[4-(2-methyl-5-propan-2-ylphenyl)-3-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]phenoxy]butanoic acid;4-[2-[[2-(2-methyl-5-propan-2-ylphenyl)-5-propan-2-yloxyphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid (PubChem CID 123537242) has the molecular formula C181H199F15N16O20 and a molecular weight of 3203.64 g/mol. Its IUPAC name is 4-[2-[[5-ethoxy-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[5-hydroxy-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[5-methyl-2-[2-methyl-5-(2-methylpropanoyl)phenyl]phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[4-(2-methyl-5-propan-2-ylphenyl)-3-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]phenoxy]butanoic acid;4-[2-[[2-(2-methyl-5-propan-2-ylphenyl)-5-propan-2-yloxyphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid.
| Compound Name | 4-[2-[[5-ethoxy-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[5-hydroxy-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[5-methyl-2-[2-methyl-5-(2-methylpropanoyl)phenyl]phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[4-(2-methyl-5-propan-2-ylphenyl)-3-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]phenoxy]butanoic acid;4-[2-[[2-(2-methyl-5-propan-2-ylphenyl)-5-propan-2-yloxyphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid |
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| PubChem CID | 123537242 |
| Molecular Formula | C181H199F15N16O20 |
| Molecular Weight | 3203.64 g/mol |
| Exact Mass | 3201.48 |
| IUPAC Name | 4-[2-[[5-ethoxy-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[5-hydroxy-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[5-methyl-2-[2-methyl-5-(2-methylpropanoyl)phenyl]phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[4-(2-methyl-5-propan-2-ylphenyl)-3-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]phenoxy]butanoic acid;4-[2-[[2-(2-methyl-5-propan-2-ylphenyl)-5-propan-2-yloxyphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid |
| SMILES | CCOc1ccc(-c2cc(C(C)C)ccc2C)c(CN(Cc2cc(C)cc(C(F)(F)F)c2)c2ncc(OCCCC(=O)O)cn2)c1.Cc1cc(CN(Cc2cc(C)ccc2-c2cc(C(=O)C(C)C)ccc2C)c2ncc(OCCCC(=O)O)cn2)cc(C(F)(F)F)c1.Cc1cc(CN(Cc2cc(O)ccc2-c2cc(C(C)C)ccc2C)c2ncc(OCCCC(=O)O)cn2)cc(C(F)(F)F)c1.Cc1cc(CN(Cc2cc(OC(C)C)ccc2-c2cc(C(C)C)ccc2C)c2ncc(OCCCC(=O)O)cn2)cc(C(F)(F)F)c1.Cc1cc(CN(Cc2cc(OCCCC(=O)O)ccc2-c2cc(C(C)C)ccc2C)c2ncc(N3CCOCC3)cn2)cc(C(F)(F)F)c1 |
| InChI | InChI=1S/C38H43F3N4O4.C37H42F3N3O4.C36H38F3N3O4.C36H40F3N3O4.C34H36F3N3O4/c1-25(2)29-8-7-27(4)35(20-29)34-10-9-33(49-13-5-6-36(46)47)19-30(34)24-45(23-28-16-26(3)17-31(18-28)38(39,40)41)37-42-21-32(22-43-37)44-11-14-48-15-12-44;1-23(2)28-10-9-26(6)34(18-28)33-12-11-31(47-24(3)4)17-29(33)22-43(21-27-14-25(5)15-30(16-27)37(38,39)40)36-41-19-32(20-42-36)46-13-7-8-35(44)45;1-22(2)34(45)27-10-9-25(5)32(17-27)31-11-8-23(3)14-28(31)21-42(20-26-13-24(4)15-29(16-26)36(37,38)39)35-40-18-30(19-41-35)46-12-6-7-33(43)44;1-6-45-30-11-12-32(33-18-27(23(2)3)10-9-25(33)5)28(17-30)22-42(21-26-14-24(4)15-29(16-26)36(37,38)39)35-40-19-31(20-41-35)46-13-7-8-34(43)44;1-21(2)25-8-7-23(4)31(16-25)30-10-9-28(41)15-26(30)20-40(19-24-12-22(3)13-27(14-24)34(35,36)37)33-38-17-29(18-39-33)44-11-5-6-32(42)43/h7-10,16-22,25H,5-6,11-15,23-24H2,1-4H3,(H,46,47);9-12,14-20,23-24H,7-8,13,21-22H2,1-6H3,(H,44,45);8-11,13-19,22H,6-7,12,20-21H2,1-5H3,(H,43,44);9-12,14-20,23H,6-8,13,21-22H2,1-5H3,(H,43,44);7-10,12-18,21,41H,5-6,11,19-20H2,1-4H3,(H,42,43) |
| InChIKey | XHRXYLADJDCPSP-UHFFFAOYSA-N |
| XLogP | 42.52 |
| TPSA | 445.98 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 31 |
| Rotatable Bonds | 66 |
| Heavy Atoms | 232 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3203.64 |
| LogP ≤ 5 | 42.52 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 31 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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