C192H217F15N20O19 — CID 123964276
4-[2-methyl-5-(2-methyl-5-propan-2-ylphenyl)-4-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]phenoxy]butanoic acid;5-[4-(2-methyl-5-propan-2-ylphenyl)-3-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]phenoxy]pentanoic acid;4-[2-[[2-(2-methyl-5-propan-2-ylphenyl)-5-morpholin-4-ylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(2-methyl-5-propan-2-ylphenyl)-5-(2-oxopyrrolidin-1-yl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(2-methyl-5-propan-2-ylphenyl)-5-pyrrolidin-1-ylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid (PubChem CID 123964276) has the molecular formula C192H217F15N20O19 and a molecular weight of 3393.94 g/mol. Its IUPAC name is 4-[2-methyl-5-(2-methyl-5-propan-2-ylphenyl)-4-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]phenoxy]butanoic acid;5-[4-(2-methyl-5-propan-2-ylphenyl)-3-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]phenoxy]pentanoic acid;4-[2-[[2-(2-methyl-5-propan-2-ylphenyl)-5-morpholin-4-ylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(2-methyl-5-propan-2-ylphenyl)-5-(2-oxopyrrolidin-1-yl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(2-methyl-5-propan-2-ylphenyl)-5-pyrrolidin-1-ylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid.
| Compound Name | 4-[2-methyl-5-(2-methyl-5-propan-2-ylphenyl)-4-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]phenoxy]butanoic acid;5-[4-(2-methyl-5-propan-2-ylphenyl)-3-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]phenoxy]pentanoic acid;4-[2-[[2-(2-methyl-5-propan-2-ylphenyl)-5-morpholin-4-ylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(2-methyl-5-propan-2-ylphenyl)-5-(2-oxopyrrolidin-1-yl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(2-methyl-5-propan-2-ylphenyl)-5-pyrrolidin-1-ylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid |
|---|---|
| PubChem CID | 123964276 |
| Molecular Formula | C192H217F15N20O19 |
| Molecular Weight | 3393.94 g/mol |
| Exact Mass | 3391.64 |
| IUPAC Name | 4-[2-methyl-5-(2-methyl-5-propan-2-ylphenyl)-4-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]phenoxy]butanoic acid;5-[4-(2-methyl-5-propan-2-ylphenyl)-3-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]phenoxy]pentanoic acid;4-[2-[[2-(2-methyl-5-propan-2-ylphenyl)-5-morpholin-4-ylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(2-methyl-5-propan-2-ylphenyl)-5-(2-oxopyrrolidin-1-yl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(2-methyl-5-propan-2-ylphenyl)-5-pyrrolidin-1-ylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid |
| SMILES | Cc1cc(CN(Cc2cc(C)c(OCCCC(=O)O)cc2-c2cc(C(C)C)ccc2C)c2ncc(N3CCOCC3)cn2)cc(C(F)(F)F)c1.Cc1cc(CN(Cc2cc(N3CCCC3)ccc2-c2cc(C(C)C)ccc2C)c2ncc(OCCCC(=O)O)cn2)cc(C(F)(F)F)c1.Cc1cc(CN(Cc2cc(N3CCCC3=O)ccc2-c2cc(C(C)C)ccc2C)c2ncc(OCCCC(=O)O)cn2)cc(C(F)(F)F)c1.Cc1cc(CN(Cc2cc(N3CCOCC3)ccc2-c2cc(C(C)C)ccc2C)c2ncc(OCCCC(=O)O)cn2)cc(C(F)(F)F)c1.Cc1cc(CN(Cc2cc(OCCCCC(=O)O)ccc2-c2cc(C(C)C)ccc2C)c2ncc(N3CCOCC3)cn2)cc(C(F)(F)F)c1 |
| InChI | InChI=1S/2C39H45F3N4O4.C38H41F3N4O4.C38H43F3N4O4.C38H43F3N4O3/c1-25(2)30-9-8-27(4)34(19-30)35-20-36(50-12-6-7-37(47)48)28(5)17-31(35)24-46(23-29-15-26(3)16-32(18-29)39(40,41)42)38-43-21-33(22-44-38)45-10-13-49-14-11-45;1-26(2)30-9-8-28(4)36(21-30)35-11-10-34(50-14-6-5-7-37(47)48)20-31(35)25-46(24-29-17-27(3)18-32(19-29)39(40,41)42)38-43-22-33(23-44-38)45-12-15-49-16-13-45;1-24(2)28-10-9-26(4)34(19-28)33-12-11-31(45-13-5-7-35(45)46)18-29(33)23-44(22-27-15-25(3)16-30(17-27)38(39,40)41)37-42-20-32(21-43-37)49-14-6-8-36(47)48;1-25(2)29-8-7-27(4)35(20-29)34-10-9-32(44-11-14-48-15-12-44)19-30(34)24-45(23-28-16-26(3)17-31(18-28)38(39,40)41)37-42-21-33(22-43-37)49-13-5-6-36(46)47;1-25(2)29-10-9-27(4)35(20-29)34-12-11-32(44-13-5-6-14-44)19-30(34)24-45(23-28-16-26(3)17-31(18-28)38(39,40)41)37-42-21-33(22-43-37)48-15-7-8-36(46)47/h8-9,15-22,25H,6-7,10-14,23-24H2,1-5H3,(H,47,48);8-11,17-23,26H,5-7,12-16,24-25H2,1-4H3,(H,47,48);9-12,15-21,24H,5-8,13-14,22-23H2,1-4H3,(H,47,48);7-10,16-22,25H,5-6,11-15,23-24H2,1-4H3,(H,46,47);9-12,16-22,25H,5-8,13-15,23-24H2,1-4H3,(H,46,47) |
| InChIKey | GMUZGKUXNQSXSP-UHFFFAOYSA-N |
| XLogP | 42.70 |
| TPSA | 438.71 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 33 |
| Rotatable Bonds | 66 |
| Heavy Atoms | 246 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3393.94 |
| LogP ≤ 5 | 42.70 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 33 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|