4-[[4-(4-methylimidazol-1-yl)pyrimidin-2-yl]amino]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide

C26H21F3N8O — CID 68852194

About 4-[[4-(4-methylimidazol-1-yl)pyrimidin-2-yl]amino]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide

4-[[4-(4-methylimidazol-1-yl)pyrimidin-2-yl]amino]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 68852194) has the molecular formula C26H21F3N8O and a molecular weight of 518.50 g/mol. Its IUPAC name is 4-[[4-(4-methylimidazol-1-yl)pyrimidin-2-yl]amino]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 4-[[4-(4-methylimidazol-1-yl)pyrimidin-2-yl]amino]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 68852194
• Molecular Formula: C26H21F3N8O
• Molecular Weight: 518.50 g/mol
• Exact Mass: 518.18
• IUPAC Name: 4-[[4-(4-methylimidazol-1-yl)pyrimidin-2-yl]amino]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
• SMILES: Cc1cn(-c2cc(NC(=O)c3ccc(Nc4nccc(-n5cnc(C)c5)n4)cc3)cc(C(F)(F)F)c2)cn1
• InChI: InChI=1S/C26H21F3N8O/c1-16-12-36(14-31-16)22-10-19(26(27,28)29)9-21(11-22)33-24(38)18-3-5-20(6-4-18)34-25-30-8-7-23(35-25)37-13-17(2)32-15-37/h3-15H,1-2H3,(H,33,38)(H,30,34,35)
• InChIKey: VCFOGUUJPBWGJB-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 102.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.50
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-methylimidazol-1-yl)pyrimidin-2-yl]amino]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of 4-[[4-(4-methylimidazol-1-yl)pyrimidin-2-yl]amino]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide (CID 68852194) is 4-[[4-(4-methylimidazol-1-yl)pyrimidin-2-yl]amino]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for 4-[[4-(4-methylimidazol-1-yl)pyrimidin-2-yl]amino]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for 4-[[4-(4-methylimidazol-1-yl)pyrimidin-2-yl]amino]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide is Cc1cn(-c2cc(NC(=O)c3ccc(Nc4nccc(-n5cnc(C)c5)n4)cc3)cc(C(F)(F)F)c2)cn1.

What is the InChIKey of 4-[[4-(4-methylimidazol-1-yl)pyrimidin-2-yl]amino]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?

The InChIKey is VCFOGUUJPBWGJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N8O/c1-16-12-36(14-31-16)22-10-19(26(27,28)29)9-21(11-22)33-24(38)18-3-5-20(6-4-18)34-25-30-8-7-23(35-25)37-13-17(2)32-15-37/h3-15H,1-2H3,(H,33,38)(H,30,34,35).

What are the key properties of 4-[[4-(4-methylimidazol-1-yl)pyrimidin-2-yl]amino]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?

4-[[4-(4-methylimidazol-1-yl)pyrimidin-2-yl]amino]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 518.50 g/mol, XLogP of 5.48, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(4-methylimidazol-1-yl)pyrimidin-2-yl]amino]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 68852194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).