2-hydroxy-2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone;2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone;2-[3-(4-methyl-3-oxidoimidazol-3-ium-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone;hydrate

C87H71F9N18O6 — CID 158569483

About 2-hydroxy-2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone;2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone;2-[3-(4-methyl-3-oxidoimidazol-3-ium-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone;hydrate

2-hydroxy-2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone;2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone;2-[3-(4-methyl-3-oxidoimidazol-3-ium-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone;hydrate (PubChem CID 158569483) has the molecular formula C87H71F9N18O6 and a molecular weight of 1635.63 g/mol. Its IUPAC name is 2-hydroxy-2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone;2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone;2-[3-(4-methyl-3-oxidoimidazol-3-ium-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone;hydrate.

Molecular Properties

• Compound Name: 2-hydroxy-2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone;2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone;2-[3-(4-methyl-3-oxidoimidazol-3-ium-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone;hydrate
• PubChem CID: 158569483
• Molecular Formula: C87H71F9N18O6
• Molecular Weight: 1635.63 g/mol
• Exact Mass: 1634.57
• IUPAC Name: 2-hydroxy-2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone;2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone;2-[3-(4-methyl-3-oxidoimidazol-3-ium-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone;hydrate
• SMILES: Cc1ccc(C(=O)Cc2cc(-n3cc(C)[n+]([O-])c3)cc(C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1.Cc1cn(-c2cc(C(O)C(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1.Cc1cn(-c2cc(CC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1.O
• InChI: InChI=1S/2C29H23F3N6O2.C29H23F3N6O.H2O/c1-18-5-6-21(13-26(18)36-28-34-9-7-25(35-28)22-4-3-8-33-15-22)27(39)12-20-10-23(29(30,31)32)14-24(11-20)37-16-19(2)38(40)17-37;1-17-5-6-19(12-25(17)37-28-34-9-7-24(36-28)20-4-3-8-33-14-20)26(39)27(40)21-10-22(29(30,31)32)13-23(11-21)38-15-18(2)35-16-38;1-18-5-6-21(13-26(18)37-28-34-9-7-25(36-28)22-4-3-8-33-15-22)27(39)12-20-10-23(29(30,31)32)14-24(11-20)38-16-19(2)35-17-38;/h3-11,13-17H,12H2,1-2H3,(H,34,35,36);3-16,27,40H,1-2H3,(H,34,36,37);3-11,13-17H,12H2,1-2H3,(H,34,36,37);1H2
• InChIKey: AZOUCPNBJLHZMK-UHFFFAOYSA-N
• XLogP: 17.49
• TPSA: 322.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 21
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1635.63
LogP ≤ 5	17.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone;2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone;2-[3-(4-methyl-3-oxidoimidazol-3-ium-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone;hydrate?

The IUPAC name of 2-hydroxy-2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone;2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone;2-[3-(4-methyl-3-oxidoimidazol-3-ium-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone;hydrate (CID 158569483) is 2-hydroxy-2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone;2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone;2-[3-(4-methyl-3-oxidoimidazol-3-ium-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone;hydrate.

What is the SMILES notation for 2-hydroxy-2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone;2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone;2-[3-(4-methyl-3-oxidoimidazol-3-ium-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone;hydrate?

The canonical SMILES for 2-hydroxy-2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone;2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone;2-[3-(4-methyl-3-oxidoimidazol-3-ium-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone;hydrate is Cc1ccc(C(=O)Cc2cc(-n3cc(C)[n+]([O-])c3)cc(C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1.Cc1cn(-c2cc(C(O)C(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1.Cc1cn(-c2cc(CC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1.O.

What is the InChIKey of 2-hydroxy-2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone;2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone;2-[3-(4-methyl-3-oxidoimidazol-3-ium-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone;hydrate?

The InChIKey is AZOUCPNBJLHZMK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C29H23F3N6O2.C29H23F3N6O.H2O/c1-18-5-6-21(13-26(18)36-28-34-9-7-25(35-28)22-4-3-8-33-15-22)27(39)12-20-10-23(29(30,31)32)14-24(11-20)37-16-19(2)38(40)17-37;1-17-5-6-19(12-25(17)37-28-34-9-7-24(36-28)20-4-3-8-33-14-20)26(39)27(40)21-10-22(29(30,31)32)13-23(11-21)38-15-18(2)35-16-38;1-18-5-6-21(13-26(18)37-28-34-9-7-25(36-28)22-4-3-8-33-15-22)27(39)12-20-10-23(29(30,31)32)14-24(11-20)38-16-19(2)35-17-38;/h3-11,13-17H,12H2,1-2H3,(H,34,35,36);3-16,27,40H,1-2H3,(H,34,36,37);3-11,13-17H,12H2,1-2H3,(H,34,36,37);1H2.

What are the key properties of 2-hydroxy-2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone;2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone;2-[3-(4-methyl-3-oxidoimidazol-3-ium-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone;hydrate?

2-hydroxy-2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone;2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone;2-[3-(4-methyl-3-oxidoimidazol-3-ium-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone;hydrate has a molecular weight of 1635.63 g/mol, XLogP of 17.49, 21 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone;2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone;2-[3-(4-methyl-3-oxidoimidazol-3-ium-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone;hydrate is sourced from PubChem (CID 158569483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).