2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide

C21H24F3N3OS — CID 112810940

About 2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide

2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide (PubChem CID 112810940) has the molecular formula C21H24F3N3OS and a molecular weight of 423.50 g/mol. Its IUPAC name is 2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide.

Molecular Properties

• Compound Name: 2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
• PubChem CID: 112810940
• Molecular Formula: C21H24F3N3OS
• Molecular Weight: 423.50 g/mol
• Exact Mass: 423.16
• IUPAC Name: 2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
• SMILES: Cc1nc(SCC(=O)NCC#Cc2cccc(C(F)(F)F)c2)n(CC(C)C)c1C
• InChI: InChI=1S/C21H24F3N3OS/c1-14(2)12-27-16(4)15(3)26-20(27)29-13-19(28)25-10-6-8-17-7-5-9-18(11-17)21(22,23)24/h5,7,9,11,14H,10,12-13H2,1-4H3,(H,25,28)
• InChIKey: FDRLNOJJPXMQIF-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 46.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.50
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide?

The IUPAC name of 2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide (CID 112810940) is 2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide.

What is the SMILES notation for 2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide?

The canonical SMILES for 2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide is Cc1nc(SCC(=O)NCC#Cc2cccc(C(F)(F)F)c2)n(CC(C)C)c1C.

What is the InChIKey of 2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide?

The InChIKey is FDRLNOJJPXMQIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3OS/c1-14(2)12-27-16(4)15(3)26-20(27)29-13-19(28)25-10-6-8-17-7-5-9-18(11-17)21(22,23)24/h5,7,9,11,14H,10,12-13H2,1-4H3,(H,25,28).

What are the key properties of 2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide?

2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide has a molecular weight of 423.50 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide is sourced from PubChem (CID 112810940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).