3-[1-[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]-3-ethoxypropan-2-yl]-5-methylimidazole-4-carboxamide

C25H24BrF3N4O5S — CID 67912612

About 3-[1-[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]-3-ethoxypropan-2-yl]-5-methylimidazole-4-carboxamide

3-[1-[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]-3-ethoxypropan-2-yl]-5-methylimidazole-4-carboxamide (PubChem CID 67912612) has the molecular formula C25H24BrF3N4O5S and a molecular weight of 629.46 g/mol. Its IUPAC name is 3-[1-[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]-3-ethoxypropan-2-yl]-5-methylimidazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-[1-[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]-3-ethoxypropan-2-yl]-5-methylimidazole-4-carboxamide
• PubChem CID: 67912612
• Molecular Formula: C25H24BrF3N4O5S
• Molecular Weight: 629.46 g/mol
• Exact Mass: 628.06
• IUPAC Name: 3-[1-[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]-3-ethoxypropan-2-yl]-5-methylimidazole-4-carboxamide
• SMILES: CCOCC(Cc1ccc2oc(-c3ccccc3NS(=O)(=O)C(F)(F)F)c(Br)c2c1)n1cnc(C)c1C(N)=O
• InChI: InChI=1S/C25H24BrF3N4O5S/c1-3-37-12-16(33-13-31-14(2)22(33)24(30)34)10-15-8-9-20-18(11-15)21(26)23(38-20)17-6-4-5-7-19(17)32-39(35,36)25(27,28)29/h4-9,11,13,16,32H,3,10,12H2,1-2H3,(H2,30,34)
• InChIKey: TUPHMOZMLQGNGL-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 129.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.46
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]-3-ethoxypropan-2-yl]-5-methylimidazole-4-carboxamide?

The IUPAC name of 3-[1-[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]-3-ethoxypropan-2-yl]-5-methylimidazole-4-carboxamide (CID 67912612) is 3-[1-[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]-3-ethoxypropan-2-yl]-5-methylimidazole-4-carboxamide.

What is the SMILES notation for 3-[1-[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]-3-ethoxypropan-2-yl]-5-methylimidazole-4-carboxamide?

The canonical SMILES for 3-[1-[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]-3-ethoxypropan-2-yl]-5-methylimidazole-4-carboxamide is CCOCC(Cc1ccc2oc(-c3ccccc3NS(=O)(=O)C(F)(F)F)c(Br)c2c1)n1cnc(C)c1C(N)=O.

What is the InChIKey of 3-[1-[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]-3-ethoxypropan-2-yl]-5-methylimidazole-4-carboxamide?

The InChIKey is TUPHMOZMLQGNGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrF3N4O5S/c1-3-37-12-16(33-13-31-14(2)22(33)24(30)34)10-15-8-9-20-18(11-15)21(26)23(38-20)17-6-4-5-7-19(17)32-39(35,36)25(27,28)29/h4-9,11,13,16,32H,3,10,12H2,1-2H3,(H2,30,34).

What are the key properties of 3-[1-[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]-3-ethoxypropan-2-yl]-5-methylimidazole-4-carboxamide?

3-[1-[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]-3-ethoxypropan-2-yl]-5-methylimidazole-4-carboxamide has a molecular weight of 629.46 g/mol, XLogP of 5.55, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]-3-ethoxypropan-2-yl]-5-methylimidazole-4-carboxamide is sourced from PubChem (CID 67912612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).