1-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-[4-[2-(3-pyrrolidin-1-ylpropyl)-1,3-thiazol-5-yl]triazol-1-yl]phenyl]ethanone

C32H32F3N7OS — CID 58366921

About 1-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-[4-[2-(3-pyrrolidin-1-ylpropyl)-1,3-thiazol-5-yl]triazol-1-yl]phenyl]ethanone

1-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-[4-[2-(3-pyrrolidin-1-ylpropyl)-1,3-thiazol-5-yl]triazol-1-yl]phenyl]ethanone (PubChem CID 58366921) has the molecular formula C32H32F3N7OS and a molecular weight of 619.72 g/mol. Its IUPAC name is 1-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-[4-[2-(3-pyrrolidin-1-ylpropyl)-1,3-thiazol-5-yl]triazol-1-yl]phenyl]ethanone.

Molecular Properties

• Compound Name: 1-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-[4-[2-(3-pyrrolidin-1-ylpropyl)-1,3-thiazol-5-yl]triazol-1-yl]phenyl]ethanone
• PubChem CID: 58366921
• Molecular Formula: C32H32F3N7OS
• Molecular Weight: 619.72 g/mol
• Exact Mass: 619.23
• IUPAC Name: 1-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-[4-[2-(3-pyrrolidin-1-ylpropyl)-1,3-thiazol-5-yl]triazol-1-yl]phenyl]ethanone
• SMILES: Cc1cn(-c2cc(C(=O)Cc3ccc(C)c(-n4cc(-c5cnc(CCCN6CCCC6)s5)nn4)c3)cc(C(F)(F)F)c2)cn1
• InChI: InChI=1S/C32H32F3N7OS/c1-21-7-8-23(13-29(43)24-14-25(32(33,34)35)16-26(15-24)41-18-22(2)37-20-41)12-28(21)42-19-27(38-39-42)30-17-36-31(44-30)6-5-11-40-9-3-4-10-40/h7-8,12,14-20H,3-6,9-11,13H2,1-2H3
• InChIKey: TXKRROQLULCNIJ-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 81.73 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.72
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-[4-[2-(3-pyrrolidin-1-ylpropyl)-1,3-thiazol-5-yl]triazol-1-yl]phenyl]ethanone?

The IUPAC name of 1-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-[4-[2-(3-pyrrolidin-1-ylpropyl)-1,3-thiazol-5-yl]triazol-1-yl]phenyl]ethanone (CID 58366921) is 1-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-[4-[2-(3-pyrrolidin-1-ylpropyl)-1,3-thiazol-5-yl]triazol-1-yl]phenyl]ethanone.

What is the SMILES notation for 1-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-[4-[2-(3-pyrrolidin-1-ylpropyl)-1,3-thiazol-5-yl]triazol-1-yl]phenyl]ethanone?

The canonical SMILES for 1-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-[4-[2-(3-pyrrolidin-1-ylpropyl)-1,3-thiazol-5-yl]triazol-1-yl]phenyl]ethanone is Cc1cn(-c2cc(C(=O)Cc3ccc(C)c(-n4cc(-c5cnc(CCCN6CCCC6)s5)nn4)c3)cc(C(F)(F)F)c2)cn1.

What is the InChIKey of 1-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-[4-[2-(3-pyrrolidin-1-ylpropyl)-1,3-thiazol-5-yl]triazol-1-yl]phenyl]ethanone?

The InChIKey is TXKRROQLULCNIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F3N7OS/c1-21-7-8-23(13-29(43)24-14-25(32(33,34)35)16-26(15-24)41-18-22(2)37-20-41)12-28(21)42-19-27(38-39-42)30-17-36-31(44-30)6-5-11-40-9-3-4-10-40/h7-8,12,14-20H,3-6,9-11,13H2,1-2H3.

What are the key properties of 1-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-[4-[2-(3-pyrrolidin-1-ylpropyl)-1,3-thiazol-5-yl]triazol-1-yl]phenyl]ethanone?

1-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-[4-[2-(3-pyrrolidin-1-ylpropyl)-1,3-thiazol-5-yl]triazol-1-yl]phenyl]ethanone has a molecular weight of 619.72 g/mol, XLogP of 6.67, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-[4-[2-(3-pyrrolidin-1-ylpropyl)-1,3-thiazol-5-yl]triazol-1-yl]phenyl]ethanone is sourced from PubChem (CID 58366921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).