N-(3-amino-4-methylphenyl)-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide;2-(cyclopropylamino)-1,3-thiazole-5-carboxylic acid

C26H25F3N6O3S — CID 162621949

About N-(3-amino-4-methylphenyl)-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide;2-(cyclopropylamino)-1,3-thiazole-5-carboxylic acid

N-(3-amino-4-methylphenyl)-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide;2-(cyclopropylamino)-1,3-thiazole-5-carboxylic acid (PubChem CID 162621949) has the molecular formula C26H25F3N6O3S and a molecular weight of 558.59 g/mol. Its IUPAC name is N-(3-amino-4-methylphenyl)-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide;2-(cyclopropylamino)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

• Compound Name: N-(3-amino-4-methylphenyl)-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide;2-(cyclopropylamino)-1,3-thiazole-5-carboxylic acid
• PubChem CID: 162621949
• Molecular Formula: C26H25F3N6O3S
• Molecular Weight: 558.59 g/mol
• Exact Mass: 558.17
• IUPAC Name: N-(3-amino-4-methylphenyl)-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide;2-(cyclopropylamino)-1,3-thiazole-5-carboxylic acid
• SMILES: Cc1cn(-c2cc(C(=O)Nc3ccc(C)c(N)c3)cc(C(F)(F)F)c2)cn1.O=C(O)c1cnc(NC2CC2)s1
• InChI: InChI=1S/C19H17F3N4O.C7H8N2O2S/c1-11-3-4-15(8-17(11)23)25-18(27)13-5-14(19(20,21)22)7-16(6-13)26-9-12(2)24-10-26;10-6(11)5-3-8-7(12-5)9-4-1-2-4/h3-10H,23H2,1-2H3,(H,25,27);3-4H,1-2H2,(H,8,9)(H,10,11)
• InChIKey: KTELENNMMYEWHZ-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 135.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.59
LogP ≤ 5	5.76
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 N-(3-amino-4-methylphenyl)-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide;2-(cyclopropylamino)-1,3-thiazole-5-carboxylic acid?

The IUPAC name of N-(3-amino-4-methylphenyl)-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide;2-(cyclopropylamino)-1,3-thiazole-5-carboxylic acid (CID 162621949) is N-(3-amino-4-methylphenyl)-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide;2-(cyclopropylamino)-1,3-thiazole-5-carboxylic acid.

What is the SMILES notation for N-(3-amino-4-methylphenyl)-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide;2-(cyclopropylamino)-1,3-thiazole-5-carboxylic acid?

The canonical SMILES for N-(3-amino-4-methylphenyl)-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide;2-(cyclopropylamino)-1,3-thiazole-5-carboxylic acid is Cc1cn(-c2cc(C(=O)Nc3ccc(C)c(N)c3)cc(C(F)(F)F)c2)cn1.O=C(O)c1cnc(NC2CC2)s1.

What is the InChIKey of N-(3-amino-4-methylphenyl)-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide;2-(cyclopropylamino)-1,3-thiazole-5-carboxylic acid?

The InChIKey is KTELENNMMYEWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4O.C7H8N2O2S/c1-11-3-4-15(8-17(11)23)25-18(27)13-5-14(19(20,21)22)7-16(6-13)26-9-12(2)24-10-26;10-6(11)5-3-8-7(12-5)9-4-1-2-4/h3-10H,23H2,1-2H3,(H,25,27);3-4H,1-2H2,(H,8,9)(H,10,11).

What are the key properties of N-(3-amino-4-methylphenyl)-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide;2-(cyclopropylamino)-1,3-thiazole-5-carboxylic acid?

N-(3-amino-4-methylphenyl)-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide;2-(cyclopropylamino)-1,3-thiazole-5-carboxylic acid has a molecular weight of 558.59 g/mol, XLogP of 5.76, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-amino-4-methylphenyl)-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide;2-(cyclopropylamino)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 162621949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).