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

C25H24BrF3N4O4S — CID 10416337

IUPAC3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-N,5-dimethyl-2-propylimidazole-4-carboxamide
SMILESCCCc1nc(C)c(C(=O)NC)n1Cc1ccc2oc(-c3ccccc3NS(=O)(=O)C(F)(F)F)c(Br)c2c1
InChIInChI=1S/C25H24BrF3N4O4S/c1-4-7-20-31-14(2)22(24(34)30-3)33(20)13-15-10-11-19-17(12-15)21(26)23(37-19)16-8-5-6-9-18(16)32-38(35,36)25(27,28)29/h5-6,8-12,32H,4,7,13H2,1-3H3,(H,30,34)
InChIKeyUSMIJARBQMDXNV-UHFFFAOYSA-N
MW613.46 g/mol
LogP5.99
Rot. Bonds8

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

3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-N,5-dimethyl-2-propylimidazole-4-carboxamide (PubChem CID 10416337) has the molecular formula C25H24BrF3N4O4S and a molecular weight of 613.46 g/mol. Its IUPAC name is 3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-N,5-dimethyl-2-propylimidazole-4-carboxamide.

Molecular Properties

Compound Name3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-N,5-dimethyl-2-propylimidazole-4-carboxamide
PubChem CID10416337
Molecular FormulaC25H24BrF3N4O4S
Molecular Weight613.46 g/mol
Exact Mass612.07
IUPAC Name3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-N,5-dimethyl-2-propylimidazole-4-carboxamide
SMILESCCCc1nc(C)c(C(=O)NC)n1Cc1ccc2oc(-c3ccccc3NS(=O)(=O)C(F)(F)F)c(Br)c2c1
InChIInChI=1S/C25H24BrF3N4O4S/c1-4-7-20-31-14(2)22(24(34)30-3)33(20)13-15-10-11-19-17(12-15)21(26)23(37-19)16-8-5-6-9-18(16)32-38(35,36)25(27,28)29/h5-6,8-12,32H,4,7,13H2,1-3H3,(H,30,34)
InChIKeyUSMIJARBQMDXNV-UHFFFAOYSA-N
XLogP5.99
TPSA106.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.46
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-N,5-dimethyl-2-propylimidazole-4-carboxamide?
The IUPAC name of 3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-N,5-dimethyl-2-propylimidazole-4-carboxamide (CID 10416337) is 3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-N,5-dimethyl-2-propylimidazole-4-carboxamide.
What is the SMILES notation for 3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-N,5-dimethyl-2-propylimidazole-4-carboxamide?
The canonical SMILES for 3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-N,5-dimethyl-2-propylimidazole-4-carboxamide is CCCc1nc(C)c(C(=O)NC)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,5-dimethyl-2-propylimidazole-4-carboxamide?
The InChIKey is USMIJARBQMDXNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrF3N4O4S/c1-4-7-20-31-14(2)22(24(34)30-3)33(20)13-15-10-11-19-17(12-15)21(26)23(37-19)16-8-5-6-9-18(16)32-38(35,36)25(27,28)29/h5-6,8-12,32H,4,7,13H2,1-3H3,(H,30,34).
What are the key properties of 3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-N,5-dimethyl-2-propylimidazole-4-carboxamide?
3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-N,5-dimethyl-2-propylimidazole-4-carboxamide has a molecular weight of 613.46 g/mol, XLogP of 5.99, 8 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,5-dimethyl-2-propylimidazole-4-carboxamide is sourced from PubChem (CID 10416337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).