3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;methyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoate

C59H50F6N12O3 — CID 160800090

About 3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;methyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoate

3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;methyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoate (PubChem CID 160800090) has the molecular formula C59H50F6N12O3 and a molecular weight of 1089.12 g/mol. Its IUPAC name is 3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;methyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoate.

Molecular Properties

• Compound Name: 3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;methyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoate
• PubChem CID: 160800090
• Molecular Formula: C59H50F6N12O3
• Molecular Weight: 1089.12 g/mol
• Exact Mass: 1088.40
• IUPAC Name: 3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;methyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoate
• SMILES: COC(=O)c1ccc(C)c(Cc2nccc(-c3cccnc3)n2)c1.Cc1cn(-c2cc(N)cc(C(F)(F)F)c2)cn1.Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Cc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1
• InChI: InChI=1S/C29H23F3N6O.C19H17N3O2.C11H10F3N3/c1-18-5-6-20(10-22(18)11-27-34-9-7-26(37-27)21-4-3-8-33-15-21)28(39)36-24-12-23(29(30,31)32)13-25(14-24)38-16-19(2)35-17-38;1-13-5-6-14(19(23)24-2)10-16(13)11-18-21-9-7-17(22-18)15-4-3-8-20-12-15;1-7-5-17(6-16-7)10-3-8(11(12,13)14)2-9(15)4-10/h3-10,12-17H,11H2,1-2H3,(H,36,39);3-10,12H,11H2,1-2H3;2-6H,15H2,1H3
• InChIKey: SCYPJUPTZIYSCX-UHFFFAOYSA-N
• XLogP: 12.21
• TPSA: 194.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1089.12
LogP ≤ 5	12.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;methyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoate?

The IUPAC name of 3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;methyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoate (CID 160800090) is 3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;methyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoate.

What is the SMILES notation for 3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;methyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoate?

The canonical SMILES for 3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;methyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoate is COC(=O)c1ccc(C)c(Cc2nccc(-c3cccnc3)n2)c1.Cc1cn(-c2cc(N)cc(C(F)(F)F)c2)cn1.Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Cc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1.

What is the InChIKey of 3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;methyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoate?

The InChIKey is SCYPJUPTZIYSCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F3N6O.C19H17N3O2.C11H10F3N3/c1-18-5-6-20(10-22(18)11-27-34-9-7-26(37-27)21-4-3-8-33-15-21)28(39)36-24-12-23(29(30,31)32)13-25(14-24)38-16-19(2)35-17-38;1-13-5-6-14(19(23)24-2)10-16(13)11-18-21-9-7-17(22-18)15-4-3-8-20-12-15;1-7-5-17(6-16-7)10-3-8(11(12,13)14)2-9(15)4-10/h3-10,12-17H,11H2,1-2H3,(H,36,39);3-10,12H,11H2,1-2H3;2-6H,15H2,1H3.

What are the key properties of 3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;methyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoate?

3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;methyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoate has a molecular weight of 1089.12 g/mol, XLogP of 12.21, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;methyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoate is sourced from PubChem (CID 160800090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).