4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoic acid;3-(4-methyltriazol-1-yl)-5-(trifluoromethyl)aniline;hydroiodide

C55H46F6IN15O3 — CID 159416237

About 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoic acid;3-(4-methyltriazol-1-yl)-5-(trifluoromethyl)aniline;hydroiodide

4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoic acid;3-(4-methyltriazol-1-yl)-5-(trifluoromethyl)aniline;hydroiodide (PubChem CID 159416237) has the molecular formula C55H46F6IN15O3 and a molecular weight of 1205.97 g/mol. Its IUPAC name is 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoic acid;3-(4-methyltriazol-1-yl)-5-(trifluoromethyl)aniline;hydroiodide.

Molecular Properties

• Compound Name: 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoic acid;3-(4-methyltriazol-1-yl)-5-(trifluoromethyl)aniline;hydroiodide
• PubChem CID: 159416237
• Molecular Formula: C55H46F6IN15O3
• Molecular Weight: 1205.97 g/mol
• Exact Mass: 1205.29
• IUPAC Name: 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoic acid;3-(4-methyltriazol-1-yl)-5-(trifluoromethyl)aniline;hydroiodide
• SMILES: Cc1ccc(C(=O)O)cc1Nc1nccc(-c2cccnc2)n1.Cc1cn(-c2cc(N)cc(C(F)(F)F)c2)nn1.Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1.I
• InChI: InChI=1S/C28H22F3N7O.C17H14N4O2.C10H9F3N4.HI/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;1-11-4-5-12(16(22)23)9-15(11)21-17-19-8-6-14(20-17)13-3-2-7-18-10-13;1-6-5-17(16-15-6)9-3-7(10(11,12)13)2-8(14)4-9;/h3-16H,1-2H3,(H,35,39)(H,33,36,37);2-10H,1H3,(H,22,23)(H,19,20,21);2-5H,14H2,1H3;1H
• InChIKey: KRYJQOILYNJLFC-UHFFFAOYSA-N
• XLogP: 12.44
• TPSA: 242.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1205.97
LogP ≤ 5	12.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoic acid;3-(4-methyltriazol-1-yl)-5-(trifluoromethyl)aniline;hydroiodide (CID 159416237) is 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoic acid;3-(4-methyltriazol-1-yl)-5-(trifluoromethyl)aniline;hydroiodide.

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

The canonical SMILES for 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoic acid;3-(4-methyltriazol-1-yl)-5-(trifluoromethyl)aniline;hydroiodide is Cc1ccc(C(=O)O)cc1Nc1nccc(-c2cccnc2)n1.Cc1cn(-c2cc(N)cc(C(F)(F)F)c2)nn1.Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1.I.

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

The InChIKey is KRYJQOILYNJLFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3N7O.C17H14N4O2.C10H9F3N4.HI/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;1-11-4-5-12(16(22)23)9-15(11)21-17-19-8-6-14(20-17)13-3-2-7-18-10-13;1-6-5-17(16-15-6)9-3-7(10(11,12)13)2-8(14)4-9;/h3-16H,1-2H3,(H,35,39)(H,33,36,37);2-10H,1H3,(H,22,23)(H,19,20,21);2-5H,14H2,1H3;1H.

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

4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoic acid;3-(4-methyltriazol-1-yl)-5-(trifluoromethyl)aniline;hydroiodide has a molecular weight of 1205.97 g/mol, XLogP of 12.44, 11 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoic acid;3-(4-methyltriazol-1-yl)-5-(trifluoromethyl)aniline;hydroiodide is sourced from PubChem (CID 159416237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).