N-[3-(2,4-dimethylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide

C28H23F3N6OS — CID 51030433

About N-[3-(2,4-dimethylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide

N-[3-(2,4-dimethylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide (PubChem CID 51030433) has the molecular formula C28H23F3N6OS and a molecular weight of 548.59 g/mol. Its IUPAC name is N-[3-(2,4-dimethylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide.

Molecular Properties

• Compound Name: N-[3-(2,4-dimethylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide
• PubChem CID: 51030433
• Molecular Formula: C28H23F3N6OS
• Molecular Weight: 548.59 g/mol
• Exact Mass: 548.16
• IUPAC Name: N-[3-(2,4-dimethylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide
• SMILES: Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nc(-c5cccnc5)cs4)c3)cc(C(F)(F)F)c2)c(C)n1
• InChI: InChI=1S/C28H23F3N6OS/c1-16-6-7-19(9-24(16)35-27-36-25(15-39-27)20-5-4-8-32-13-20)26(38)34-22-10-21(28(29,30)31)11-23(12-22)37-14-17(2)33-18(37)3/h4-15H,1-3H3,(H,34,38)(H,35,36)
• InChIKey: QESUHNWRJGKJNL-UHFFFAOYSA-N
• XLogP: 7.33
• TPSA: 84.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.59
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[3-(2,4-dimethylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide (CID 51030433) is N-[3-(2,4-dimethylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide.

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

The canonical SMILES for N-[3-(2,4-dimethylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide is Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nc(-c5cccnc5)cs4)c3)cc(C(F)(F)F)c2)c(C)n1.

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

The InChIKey is QESUHNWRJGKJNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N6OS/c1-16-6-7-19(9-24(16)35-27-36-25(15-39-27)20-5-4-8-32-13-20)26(38)34-22-10-21(28(29,30)31)11-23(12-22)37-14-17(2)33-18(37)3/h4-15H,1-3H3,(H,34,38)(H,35,36).

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

N-[3-(2,4-dimethylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide has a molecular weight of 548.59 g/mol, XLogP of 7.33, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2,4-dimethylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide is sourced from PubChem (CID 51030433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).