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)amino]benzamide;methyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoate

C57H48F6N14O3 — CID 157227336

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)amino]benzamide;methyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]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)amino]benzamide;methyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoate (PubChem CID 157227336) has the molecular formula C57H48F6N14O3 and a molecular weight of 1091.09 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)amino]benzamide;methyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]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)amino]benzamide;methyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoate
• PubChem CID: 157227336
• Molecular Formula: C57H48F6N14O3
• Molecular Weight: 1091.09 g/mol
• Exact Mass: 1090.39
• 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)amino]benzamide;methyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoate
• SMILES: COC(=O)c1ccc(C)c(Nc2nccc(-c3cccnc3)n2)c1.Cc1cn(-c2cc(N)cc(C(F)(F)F)c2)cn1.Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1
• InChI: InChI=1S/C28H22F3N7O.C18H16N4O2.C11H10F3N3/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38;1-12-5-6-13(17(23)24-2)10-16(12)22-18-20-9-7-15(21-18)14-4-3-8-19-11-14;1-7-5-17(6-16-7)10-3-8(11(12,13)14)2-9(15)4-10/h3-16H,1-2H3,(H,35,39)(H,33,36,37);3-11H,1-2H3,(H,20,21,22);2-6H,15H2,1H3
• InChIKey: ATRPESRHCYDZIW-UHFFFAOYSA-N
• XLogP: 12.51
• TPSA: 218.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1091.09
LogP ≤ 5	12.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

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)amino]benzamide;methyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]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)amino]benzamide;methyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoate (CID 157227336) 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)amino]benzamide;methyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]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)amino]benzamide;methyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]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)amino]benzamide;methyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoate is COC(=O)c1ccc(C)c(Nc2nccc(-c3cccnc3)n2)c1.Cc1cn(-c2cc(N)cc(C(F)(F)F)c2)cn1.Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-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)amino]benzamide;methyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoate?

The InChIKey is ATRPESRHCYDZIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3N7O.C18H16N4O2.C11H10F3N3/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38;1-12-5-6-13(17(23)24-2)10-16(12)22-18-20-9-7-15(21-18)14-4-3-8-19-11-14;1-7-5-17(6-16-7)10-3-8(11(12,13)14)2-9(15)4-10/h3-16H,1-2H3,(H,35,39)(H,33,36,37);3-11H,1-2H3,(H,20,21,22);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)amino]benzamide;methyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]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)amino]benzamide;methyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoate has a molecular weight of 1091.09 g/mol, XLogP of 12.51, 11 rotatable bonds, 4 hydrogen bond donors, and 16 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)amino]benzamide;methyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoate is sourced from PubChem (CID 157227336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).