3-amino-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;2-(methylamino)-1,3-thiazole-5-carboxylic acid

C24H23F3N6O3S — CID 162622455

About 3-amino-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;2-(methylamino)-1,3-thiazole-5-carboxylic acid

3-amino-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;2-(methylamino)-1,3-thiazole-5-carboxylic acid (PubChem CID 162622455) has the molecular formula C24H23F3N6O3S and a molecular weight of 532.55 g/mol. Its IUPAC name is 3-amino-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;2-(methylamino)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-amino-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;2-(methylamino)-1,3-thiazole-5-carboxylic acid
• PubChem CID: 162622455
• Molecular Formula: C24H23F3N6O3S
• Molecular Weight: 532.55 g/mol
• Exact Mass: 532.15
• IUPAC Name: 3-amino-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;2-(methylamino)-1,3-thiazole-5-carboxylic acid
• SMILES: CNc1ncc(C(=O)O)s1.Cc1cn(-c2cc(NC(=O)c3ccc(C)c(N)c3)cc(C(F)(F)F)c2)cn1
• InChI: InChI=1S/C19H17F3N4O.C5H6N2O2S/c1-11-3-4-13(5-17(11)23)18(27)25-15-6-14(19(20,21)22)7-16(8-15)26-9-12(2)24-10-26;1-6-5-7-2-3(10-5)4(8)9/h3-10H,23H2,1-2H3,(H,25,27);2H,1H3,(H,6,7)(H,8,9)
• InChIKey: HJJMVCSLMAJGAU-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 135.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.55
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;2-(methylamino)-1,3-thiazole-5-carboxylic acid?

The IUPAC name of 3-amino-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;2-(methylamino)-1,3-thiazole-5-carboxylic acid (CID 162622455) is 3-amino-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;2-(methylamino)-1,3-thiazole-5-carboxylic acid.

What is the SMILES notation for 3-amino-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;2-(methylamino)-1,3-thiazole-5-carboxylic acid?

The canonical SMILES for 3-amino-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;2-(methylamino)-1,3-thiazole-5-carboxylic acid is CNc1ncc(C(=O)O)s1.Cc1cn(-c2cc(NC(=O)c3ccc(C)c(N)c3)cc(C(F)(F)F)c2)cn1.

What is the InChIKey of 3-amino-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;2-(methylamino)-1,3-thiazole-5-carboxylic acid?

The InChIKey is HJJMVCSLMAJGAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4O.C5H6N2O2S/c1-11-3-4-13(5-17(11)23)18(27)25-15-6-14(19(20,21)22)7-16(8-15)26-9-12(2)24-10-26;1-6-5-7-2-3(10-5)4(8)9/h3-10H,23H2,1-2H3,(H,25,27);2H,1H3,(H,6,7)(H,8,9).

What are the key properties of 3-amino-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;2-(methylamino)-1,3-thiazole-5-carboxylic acid?

3-amino-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;2-(methylamino)-1,3-thiazole-5-carboxylic acid has a molecular weight of 532.55 g/mol, XLogP of 5.23, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;2-(methylamino)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 162622455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).