3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-N,2,5-triethylimidazole-4-carboxamide

C26H26BrF3N4O4S — CID 67904562

IUPAC3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-N,2,5-triethylimidazole-4-carboxamide
SMILESCCNC(=O)c1c(CC)nc(CC)n1Cc1ccc2oc(-c3ccccc3NS(=O)(=O)C(F)(F)F)c(Br)c2c1
InChIInChI=1S/C26H26BrF3N4O4S/c1-4-18-23(25(35)31-6-3)34(21(5-2)32-18)14-15-11-12-20-17(13-15)22(27)24(38-20)16-9-7-8-10-19(16)33-39(36,37)26(28,29)30/h7-13,33H,4-6,14H2,1-3H3,(H,31,35)
InChIKeyGZLRKGGCYRJDMH-UHFFFAOYSA-N
MW627.48 g/mol
LogP6.24
Rot. Bonds9

About 3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-N,2,5-triethylimidazole-4-carboxamide

3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-N,2,5-triethylimidazole-4-carboxamide (PubChem CID 67904562) has the molecular formula C26H26BrF3N4O4S and a molecular weight of 627.48 g/mol. Its IUPAC name is 3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-N,2,5-triethylimidazole-4-carboxamide.

Molecular Properties

Compound Name3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-N,2,5-triethylimidazole-4-carboxamide
PubChem CID67904562
Molecular FormulaC26H26BrF3N4O4S
Molecular Weight627.48 g/mol
Exact Mass626.08
IUPAC Name3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-N,2,5-triethylimidazole-4-carboxamide
SMILESCCNC(=O)c1c(CC)nc(CC)n1Cc1ccc2oc(-c3ccccc3NS(=O)(=O)C(F)(F)F)c(Br)c2c1
InChIInChI=1S/C26H26BrF3N4O4S/c1-4-18-23(25(35)31-6-3)34(21(5-2)32-18)14-15-11-12-20-17(13-15)22(27)24(38-20)16-9-7-8-10-19(16)33-39(36,37)26(28,29)30/h7-13,33H,4-6,14H2,1-3H3,(H,31,35)
InChIKeyGZLRKGGCYRJDMH-UHFFFAOYSA-N
XLogP6.24
TPSA106.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.48
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-amino-3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-N-ethyl-2-propylimidazole-4-carboxamide
CID 67892987
3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-5-chloro-2-ethyl-N-methylimidazole-4-carboxamide
CID 10371673
ethyl 3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-2-ethyl-5-methylimidazole-4-carboxylate
CID 10008932
3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-5-chloro-2-(cyclopropylmethyl)-N-ethylimidazole-4-carboxamide
CID 18983332
N-[2-[3-bromo-5-[(2-ethyl-4,5-dimethyl-6-oxopyrimidin-1-yl)methyl]-1-benzofuran-2-yl]phenyl]-1,1,1-trifluoromethanesulfonamide
CID 10348296
N-[2-[5-[[5-(azanylidyne(114C)methyl)-4-cyclopropyl-2-ethylimidazol-1-yl]methyl]-3-bromo-1-benzofuran-2-yl]phenyl]-1,1,1-trifluoromethanesulfonamide
CID 10651119
ethyl 3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-2,5-dimethylimidazole-4-carboxylate
CID 11758279
N-[2-[3-bromo-5-[(6-oxo-2-propylpyrimidin-1-yl)methyl]-1-benzofuran-2-yl]phenyl]-1,1,1-trifluoromethanesulfonamide
CID 67893001
3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-5-chloro-2-ethoxy-N-methylimidazole-4-carboxamide
CID 18983340
(E)-3-[3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-2-propylimidazol-4-yl]-N-ethyl-2-(thiophen-2-ylmethyl)prop-2-enamide
CID 67892945
N-[1-[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]propan-2-yl]-5-methyl-2-propyl-1H-imidazole-4-carboxamide
CID 18950836
3-[[3-bromo-2-[2-(2H-tetrazol-5-ylcarbamoyl)phenyl]-1-benzofuran-5-yl]methyl]-2-ethyl-5-methylimidazole-4-carboxamide
CID 19026320

Frequently Asked Questions

What is the IUPAC name of 3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-N,2,5-triethylimidazole-4-carboxamide?
The IUPAC name of 3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-N,2,5-triethylimidazole-4-carboxamide (CID 67904562) is 3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-N,2,5-triethylimidazole-4-carboxamide.
What is the SMILES notation for 3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-N,2,5-triethylimidazole-4-carboxamide?
The canonical SMILES for 3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-N,2,5-triethylimidazole-4-carboxamide is CCNC(=O)c1c(CC)nc(CC)n1Cc1ccc2oc(-c3ccccc3NS(=O)(=O)C(F)(F)F)c(Br)c2c1.
What is the InChIKey of 3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-N,2,5-triethylimidazole-4-carboxamide?
The InChIKey is GZLRKGGCYRJDMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrF3N4O4S/c1-4-18-23(25(35)31-6-3)34(21(5-2)32-18)14-15-11-12-20-17(13-15)22(27)24(38-20)16-9-7-8-10-19(16)33-39(36,37)26(28,29)30/h7-13,33H,4-6,14H2,1-3H3,(H,31,35).
What are the key properties of 3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-N,2,5-triethylimidazole-4-carboxamide?
3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-N,2,5-triethylimidazole-4-carboxamide has a molecular weight of 627.48 g/mol, XLogP of 6.24, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-N,2,5-triethylimidazole-4-carboxamide is sourced from PubChem (CID 67904562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).