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

C27H21F3N6OS — CID 51030149

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

4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide (PubChem CID 51030149) has the molecular formula C27H21F3N6OS and a molecular weight of 534.57 g/mol. Its IUPAC name is 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide.

Molecular Properties

• Compound Name: 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide
• PubChem CID: 51030149
• Molecular Formula: C27H21F3N6OS
• Molecular Weight: 534.57 g/mol
• Exact Mass: 534.14
• IUPAC Name: 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-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)cn1
• InChI: InChI=1S/C27H21F3N6OS/c1-16-5-6-18(8-23(16)34-26-35-24(14-38-26)19-4-3-7-31-12-19)25(37)33-21-9-20(27(28,29)30)10-22(11-21)36-13-17(2)32-15-36/h3-15H,1-2H3,(H,33,37)(H,34,35)
• InChIKey: XPWDRROAEFMYOQ-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 84.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.57
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide (CID 51030149) is 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide.

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

The canonical SMILES for 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-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)cn1.

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

The InChIKey is XPWDRROAEFMYOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N6OS/c1-16-5-6-18(8-23(16)34-26-35-24(14-38-26)19-4-3-7-31-12-19)25(37)33-21-9-20(27(28,29)30)10-22(11-21)36-13-17(2)32-15-36/h3-15H,1-2H3,(H,33,37)(H,34,35).

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

4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide has a molecular weight of 534.57 g/mol, XLogP of 7.02, 6 rotatable bonds, 2 hydrogen bond donors, and 7 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-yl-1,3-thiazol-2-yl)amino]benzamide is sourced from PubChem (CID 51030149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).