4-methyl-3-[2-(3-methylimidazol-4-yl)ethynyl]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-[2-[(2-methylpyrimidin-4-yl)amino]-1,3-thiazol-5-yl]ethynyl]benzamide

C54H42F6N12O2S — CID 160665357

About 4-methyl-3-[2-(3-methylimidazol-4-yl)ethynyl]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-[2-[(2-methylpyrimidin-4-yl)amino]-1,3-thiazol-5-yl]ethynyl]benzamide

4-methyl-3-[2-(3-methylimidazol-4-yl)ethynyl]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-[2-[(2-methylpyrimidin-4-yl)amino]-1,3-thiazol-5-yl]ethynyl]benzamide (PubChem CID 160665357) has the molecular formula C54H42F6N12O2S and a molecular weight of 1037.07 g/mol. Its IUPAC name is 4-methyl-3-[2-(3-methylimidazol-4-yl)ethynyl]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-[2-[(2-methylpyrimidin-4-yl)amino]-1,3-thiazol-5-yl]ethynyl]benzamide.

Molecular Properties

• Compound Name: 4-methyl-3-[2-(3-methylimidazol-4-yl)ethynyl]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-[2-[(2-methylpyrimidin-4-yl)amino]-1,3-thiazol-5-yl]ethynyl]benzamide
• PubChem CID: 160665357
• Molecular Formula: C54H42F6N12O2S
• Molecular Weight: 1037.07 g/mol
• Exact Mass: 1036.32
• IUPAC Name: 4-methyl-3-[2-(3-methylimidazol-4-yl)ethynyl]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-[2-[(2-methylpyrimidin-4-yl)amino]-1,3-thiazol-5-yl]ethynyl]benzamide
• SMILES: Cc1cn(-c2cc(NC(=O)c3ccc(C)c(C#Cc4cnc(Nc5ccnc(C)n5)s4)c3)cc(C(F)(F)F)c2)cn1.Cc1cn(-c2cc(NC(=O)c3ccc(C)c(C#Cc4cncn4C)c3)cc(C(F)(F)F)c2)cn1
• InChI: InChI=1S/C29H22F3N7OS.C25H20F3N5O/c1-17-4-5-21(10-20(17)6-7-25-14-34-28(41-25)38-26-8-9-33-19(3)36-26)27(40)37-23-11-22(29(30,31)32)12-24(13-23)39-15-18(2)35-16-39;1-16-4-5-19(8-18(16)6-7-22-12-29-14-32(22)3)24(34)31-21-9-20(25(26,27)28)10-23(11-21)33-13-17(2)30-15-33/h4-5,8-16H,1-3H3,(H,37,40)(H,33,34,36,38);4-5,8-15H,1-3H3,(H,31,34)
• InChIKey: RMFJNBLGDJULLX-UHFFFAOYSA-N
• XLogP: 11.35
• TPSA: 162.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1037.07
LogP ≤ 5	11.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[2-(3-methylimidazol-4-yl)ethynyl]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-[2-[(2-methylpyrimidin-4-yl)amino]-1,3-thiazol-5-yl]ethynyl]benzamide?

The IUPAC name of 4-methyl-3-[2-(3-methylimidazol-4-yl)ethynyl]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-[2-[(2-methylpyrimidin-4-yl)amino]-1,3-thiazol-5-yl]ethynyl]benzamide (CID 160665357) is 4-methyl-3-[2-(3-methylimidazol-4-yl)ethynyl]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-[2-[(2-methylpyrimidin-4-yl)amino]-1,3-thiazol-5-yl]ethynyl]benzamide.

What is the SMILES notation for 4-methyl-3-[2-(3-methylimidazol-4-yl)ethynyl]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-[2-[(2-methylpyrimidin-4-yl)amino]-1,3-thiazol-5-yl]ethynyl]benzamide?

The canonical SMILES for 4-methyl-3-[2-(3-methylimidazol-4-yl)ethynyl]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-[2-[(2-methylpyrimidin-4-yl)amino]-1,3-thiazol-5-yl]ethynyl]benzamide is Cc1cn(-c2cc(NC(=O)c3ccc(C)c(C#Cc4cnc(Nc5ccnc(C)n5)s4)c3)cc(C(F)(F)F)c2)cn1.Cc1cn(-c2cc(NC(=O)c3ccc(C)c(C#Cc4cncn4C)c3)cc(C(F)(F)F)c2)cn1.

What is the InChIKey of 4-methyl-3-[2-(3-methylimidazol-4-yl)ethynyl]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-[2-[(2-methylpyrimidin-4-yl)amino]-1,3-thiazol-5-yl]ethynyl]benzamide?

The InChIKey is RMFJNBLGDJULLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F3N7OS.C25H20F3N5O/c1-17-4-5-21(10-20(17)6-7-25-14-34-28(41-25)38-26-8-9-33-19(3)36-26)27(40)37-23-11-22(29(30,31)32)12-24(13-23)39-15-18(2)35-16-39;1-16-4-5-19(8-18(16)6-7-22-12-29-14-32(22)3)24(34)31-21-9-20(25(26,27)28)10-23(11-21)33-13-17(2)30-15-33/h4-5,8-16H,1-3H3,(H,37,40)(H,33,34,36,38);4-5,8-15H,1-3H3,(H,31,34).

What are the key properties of 4-methyl-3-[2-(3-methylimidazol-4-yl)ethynyl]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-[2-[(2-methylpyrimidin-4-yl)amino]-1,3-thiazol-5-yl]ethynyl]benzamide?

4-methyl-3-[2-(3-methylimidazol-4-yl)ethynyl]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-[2-[(2-methylpyrimidin-4-yl)amino]-1,3-thiazol-5-yl]ethynyl]benzamide has a molecular weight of 1037.07 g/mol, XLogP of 11.35, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-3-[2-(3-methylimidazol-4-yl)ethynyl]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[2-[2-[(2-methylpyrimidin-4-yl)amino]-1,3-thiazol-5-yl]ethynyl]benzamide is sourced from PubChem (CID 160665357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).