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

C23H19BrClF3N4O4S — CID 10077604

IUPAC3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-5-chloro-2-propylimidazole-4-carboxamide
SMILESCCCc1nc(Cl)c(C(N)=O)n1Cc1ccc2oc(-c3ccccc3NS(=O)(=O)C(F)(F)F)c(Br)c2c1
InChIInChI=1S/C23H19BrClF3N4O4S/c1-2-5-17-30-21(25)19(22(29)33)32(17)11-12-8-9-16-14(10-12)18(24)20(36-16)13-6-3-4-7-15(13)31-37(34,35)23(26,27)28/h3-4,6-10,31H,2,5,11H2,1H3,(H2,29,33)
InChIKeyZVCDDSFQCAEMAS-UHFFFAOYSA-N
MW619.85 g/mol
LogP6.07
Rot. Bonds8

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

3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-5-chloro-2-propylimidazole-4-carboxamide (PubChem CID 10077604) has the molecular formula C23H19BrClF3N4O4S and a molecular weight of 619.85 g/mol. Its IUPAC name is 3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-5-chloro-2-propylimidazole-4-carboxamide.

Molecular Properties

Compound Name3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-5-chloro-2-propylimidazole-4-carboxamide
PubChem CID10077604
Molecular FormulaC23H19BrClF3N4O4S
Molecular Weight619.85 g/mol
Exact Mass618.00
IUPAC Name3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-5-chloro-2-propylimidazole-4-carboxamide
SMILESCCCc1nc(Cl)c(C(N)=O)n1Cc1ccc2oc(-c3ccccc3NS(=O)(=O)C(F)(F)F)c(Br)c2c1
InChIInChI=1S/C23H19BrClF3N4O4S/c1-2-5-17-30-21(25)19(22(29)33)32(17)11-12-8-9-16-14(10-12)18(24)20(36-16)13-6-3-4-7-15(13)31-37(34,35)23(26,27)28/h3-4,6-10,31H,2,5,11H2,1H3,(H2,29,33)
InChIKeyZVCDDSFQCAEMAS-UHFFFAOYSA-N
XLogP6.07
TPSA120.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.85
LogP ≤ 56.07
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]-5-chloro-2-propylimidazole-4-carboxamide?
The IUPAC name of 3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-5-chloro-2-propylimidazole-4-carboxamide (CID 10077604) is 3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-5-chloro-2-propylimidazole-4-carboxamide.
What is the SMILES notation for 3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-5-chloro-2-propylimidazole-4-carboxamide?
The canonical SMILES for 3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-5-chloro-2-propylimidazole-4-carboxamide is CCCc1nc(Cl)c(C(N)=O)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]-5-chloro-2-propylimidazole-4-carboxamide?
The InChIKey is ZVCDDSFQCAEMAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrClF3N4O4S/c1-2-5-17-30-21(25)19(22(29)33)32(17)11-12-8-9-16-14(10-12)18(24)20(36-16)13-6-3-4-7-15(13)31-37(34,35)23(26,27)28/h3-4,6-10,31H,2,5,11H2,1H3,(H2,29,33).
What are the key properties of 3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-5-chloro-2-propylimidazole-4-carboxamide?
3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-5-chloro-2-propylimidazole-4-carboxamide has a molecular weight of 619.85 g/mol, XLogP of 6.07, 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]-5-chloro-2-propylimidazole-4-carboxamide is sourced from PubChem (CID 10077604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).