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

C28H24F3N7O3S — CID 162621585

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

N-(3-amino-4-methylphenyl)-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide;2-(pyridin-2-ylamino)-1,3-thiazole-5-carboxylic acid (PubChem CID 162621585) has the molecular formula C28H24F3N7O3S and a molecular weight of 595.61 g/mol. Its IUPAC name is N-(3-amino-4-methylphenyl)-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide;2-(pyridin-2-ylamino)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

• Compound Name: N-(3-amino-4-methylphenyl)-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide;2-(pyridin-2-ylamino)-1,3-thiazole-5-carboxylic acid
• PubChem CID: 162621585
• Molecular Formula: C28H24F3N7O3S
• Molecular Weight: 595.61 g/mol
• Exact Mass: 595.16
• IUPAC Name: N-(3-amino-4-methylphenyl)-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide;2-(pyridin-2-ylamino)-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(Nc2ccccn2)s1
• InChI: InChI=1S/C19H17F3N4O.C9H7N3O2S/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;13-8(14)6-5-11-9(15-6)12-7-3-1-2-4-10-7/h3-10H,23H2,1-2H3,(H,25,27);1-5H,(H,13,14)(H,10,11,12)
• InChIKey: QOBTULAMZOFPAQ-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 148.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.61
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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-(pyridin-2-ylamino)-1,3-thiazole-5-carboxylic acid?

The IUPAC name of N-(3-amino-4-methylphenyl)-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide;2-(pyridin-2-ylamino)-1,3-thiazole-5-carboxylic acid (CID 162621585) is N-(3-amino-4-methylphenyl)-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide;2-(pyridin-2-ylamino)-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-(pyridin-2-ylamino)-1,3-thiazole-5-carboxylic acid?

The canonical SMILES for N-(3-amino-4-methylphenyl)-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide;2-(pyridin-2-ylamino)-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(Nc2ccccn2)s1.

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

The InChIKey is QOBTULAMZOFPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4O.C9H7N3O2S/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;13-8(14)6-5-11-9(15-6)12-7-3-1-2-4-10-7/h3-10H,23H2,1-2H3,(H,25,27);1-5H,(H,13,14)(H,10,11,12).

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

N-(3-amino-4-methylphenyl)-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide;2-(pyridin-2-ylamino)-1,3-thiazole-5-carboxylic acid has a molecular weight of 595.61 g/mol, XLogP of 6.32, 6 rotatable bonds, 4 hydrogen bond donors, and 9 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-(pyridin-2-ylamino)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 162621585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).