2-[2-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methylphenyl]acetyl]-6-iodo-N-(2-methyl-1-methylsulfonylpropan-2-yl)benzamide

C25H26F6INO4S — CID 157130823

About 2-[2-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methylphenyl]acetyl]-6-iodo-N-(2-methyl-1-methylsulfonylpropan-2-yl)benzamide

2-[2-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methylphenyl]acetyl]-6-iodo-N-(2-methyl-1-methylsulfonylpropan-2-yl)benzamide (PubChem CID 157130823) has the molecular formula C25H26F6INO4S and a molecular weight of 677.45 g/mol. Its IUPAC name is 2-[2-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methylphenyl]acetyl]-6-iodo-N-(2-methyl-1-methylsulfonylpropan-2-yl)benzamide.

Molecular Properties

• Compound Name: 2-[2-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methylphenyl]acetyl]-6-iodo-N-(2-methyl-1-methylsulfonylpropan-2-yl)benzamide
• PubChem CID: 157130823
• Molecular Formula: C25H26F6INO4S
• Molecular Weight: 677.45 g/mol
• Exact Mass: 677.05
• IUPAC Name: 2-[2-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methylphenyl]acetyl]-6-iodo-N-(2-methyl-1-methylsulfonylpropan-2-yl)benzamide
• SMILES: Cc1cc(C(C)(C(F)(F)F)C(F)(F)F)ccc1CC(=O)c1cccc(I)c1C(=O)NC(C)(C)CS(C)(=O)=O
• InChI: InChI=1S/C25H26F6INO4S/c1-14-11-16(23(4,24(26,27)28)25(29,30)31)10-9-15(14)12-19(34)17-7-6-8-18(32)20(17)21(35)33-22(2,3)13-38(5,36)37/h6-11H,12-13H2,1-5H3,(H,33,35)
• InChIKey: AJBBENLNQMRBIT-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 80.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.45
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methylphenyl]acetyl]-6-iodo-N-(2-methyl-1-methylsulfonylpropan-2-yl)benzamide?

The IUPAC name of 2-[2-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methylphenyl]acetyl]-6-iodo-N-(2-methyl-1-methylsulfonylpropan-2-yl)benzamide (CID 157130823) is 2-[2-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methylphenyl]acetyl]-6-iodo-N-(2-methyl-1-methylsulfonylpropan-2-yl)benzamide.

What is the SMILES notation for 2-[2-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methylphenyl]acetyl]-6-iodo-N-(2-methyl-1-methylsulfonylpropan-2-yl)benzamide?

The canonical SMILES for 2-[2-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methylphenyl]acetyl]-6-iodo-N-(2-methyl-1-methylsulfonylpropan-2-yl)benzamide is Cc1cc(C(C)(C(F)(F)F)C(F)(F)F)ccc1CC(=O)c1cccc(I)c1C(=O)NC(C)(C)CS(C)(=O)=O.

What is the InChIKey of 2-[2-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methylphenyl]acetyl]-6-iodo-N-(2-methyl-1-methylsulfonylpropan-2-yl)benzamide?

The InChIKey is AJBBENLNQMRBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F6INO4S/c1-14-11-16(23(4,24(26,27)28)25(29,30)31)10-9-15(14)12-19(34)17-7-6-8-18(32)20(17)21(35)33-22(2,3)13-38(5,36)37/h6-11H,12-13H2,1-5H3,(H,33,35).

What are the key properties of 2-[2-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methylphenyl]acetyl]-6-iodo-N-(2-methyl-1-methylsulfonylpropan-2-yl)benzamide?

2-[2-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methylphenyl]acetyl]-6-iodo-N-(2-methyl-1-methylsulfonylpropan-2-yl)benzamide has a molecular weight of 677.45 g/mol, XLogP of 5.96, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methylphenyl]acetyl]-6-iodo-N-(2-methyl-1-methylsulfonylpropan-2-yl)benzamide is sourced from PubChem (CID 157130823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).