3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[4-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]triazol-1-yl]phenyl]-5-(trifluoromethyl)benzamide

C27H25F3N8OS — CID 88919265

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

3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[4-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]triazol-1-yl]phenyl]-5-(trifluoromethyl)benzamide (PubChem CID 88919265) has the molecular formula C27H25F3N8OS and a molecular weight of 566.61 g/mol. Its IUPAC name is 3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[4-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]triazol-1-yl]phenyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[4-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]triazol-1-yl]phenyl]-5-(trifluoromethyl)benzamide
• PubChem CID: 88919265
• Molecular Formula: C27H25F3N8OS
• Molecular Weight: 566.61 g/mol
• Exact Mass: 566.18
• IUPAC Name: 3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[4-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]triazol-1-yl]phenyl]-5-(trifluoromethyl)benzamide
• SMILES: Cc1cn(-c2cc(C(=O)Nc3ccc(C)c(-n4cc(-c5cnc(NC(C)C)s5)nn4)c3)cc(C(F)(F)F)c2)cn1
• InChI: InChI=1S/C27H25F3N8OS/c1-15(2)33-26-31-11-24(40-26)22-13-38(36-35-22)23-10-20(6-5-16(23)3)34-25(39)18-7-19(27(28,29)30)9-21(8-18)37-12-17(4)32-14-37/h5-15H,1-4H3,(H,31,33)(H,34,39)
• InChIKey: ICSSZRUSGUPMGY-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 102.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.61
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[4-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]triazol-1-yl]phenyl]-5-(trifluoromethyl)benzamide (CID 88919265) is 3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[4-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]triazol-1-yl]phenyl]-5-(trifluoromethyl)benzamide.

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

The canonical SMILES for 3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[4-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]triazol-1-yl]phenyl]-5-(trifluoromethyl)benzamide is Cc1cn(-c2cc(C(=O)Nc3ccc(C)c(-n4cc(-c5cnc(NC(C)C)s5)nn4)c3)cc(C(F)(F)F)c2)cn1.

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

The InChIKey is ICSSZRUSGUPMGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N8OS/c1-15(2)33-26-31-11-24(40-26)22-13-38(36-35-22)23-10-20(6-5-16(23)3)34-25(39)18-7-19(27(28,29)30)9-21(8-18)37-12-17(4)32-14-37/h5-15H,1-4H3,(H,31,33)(H,34,39).

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

3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[4-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]triazol-1-yl]phenyl]-5-(trifluoromethyl)benzamide has a molecular weight of 566.61 g/mol, XLogP of 6.28, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[4-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]triazol-1-yl]phenyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 88919265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).