7-[4-[[4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenoxy]-1-benzofuran-2-carboxamide

C23H14BrF3N4O3 — CID 69447357

IUPAC7-[4-[[4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenoxy]-1-benzofuran-2-carboxamide
SMILESNC(=O)c1cc2cccc(Oc3ccc(Nc4nc5c(Br)cc(C(F)(F)F)cc5[nH]4)cc3)c2o1
InChIInChI=1S/C23H14BrF3N4O3/c24-15-9-12(23(25,26)27)10-16-19(15)31-22(30-16)29-13-4-6-14(7-5-13)33-17-3-1-2-11-8-18(21(28)32)34-20(11)17/h1-10H,(H2,28,32)(H2,29,30,31)
InChIKeyWFGGTQGEBOXCDX-UHFFFAOYSA-N
MW531.29 g/mol
LogP6.73
Rot. Bonds5

About 7-[4-[[4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenoxy]-1-benzofuran-2-carboxamide

7-[4-[[4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenoxy]-1-benzofuran-2-carboxamide (PubChem CID 69447357) has the molecular formula C23H14BrF3N4O3 and a molecular weight of 531.29 g/mol. Its IUPAC name is 7-[4-[[4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenoxy]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name7-[4-[[4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenoxy]-1-benzofuran-2-carboxamide
PubChem CID69447357
Molecular FormulaC23H14BrF3N4O3
Molecular Weight531.29 g/mol
Exact Mass530.02
IUPAC Name7-[4-[[4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenoxy]-1-benzofuran-2-carboxamide
SMILESNC(=O)c1cc2cccc(Oc3ccc(Nc4nc5c(Br)cc(C(F)(F)F)cc5[nH]4)cc3)c2o1
InChIInChI=1S/C23H14BrF3N4O3/c24-15-9-12(23(25,26)27)10-16-19(15)31-22(30-16)29-13-4-6-14(7-5-13)33-17-3-1-2-11-8-18(21(28)32)34-20(11)17/h1-10H,(H2,28,32)(H2,29,30,31)
InChIKeyWFGGTQGEBOXCDX-UHFFFAOYSA-N
XLogP6.73
TPSA106.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.29
LogP ≤ 56.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[[4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenoxy]-1-benzofuran-2-carboxamide?
The IUPAC name of 7-[4-[[4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenoxy]-1-benzofuran-2-carboxamide (CID 69447357) is 7-[4-[[4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenoxy]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 7-[4-[[4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenoxy]-1-benzofuran-2-carboxamide?
The canonical SMILES for 7-[4-[[4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenoxy]-1-benzofuran-2-carboxamide is NC(=O)c1cc2cccc(Oc3ccc(Nc4nc5c(Br)cc(C(F)(F)F)cc5[nH]4)cc3)c2o1.
What is the InChIKey of 7-[4-[[4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenoxy]-1-benzofuran-2-carboxamide?
The InChIKey is WFGGTQGEBOXCDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14BrF3N4O3/c24-15-9-12(23(25,26)27)10-16-19(15)31-22(30-16)29-13-4-6-14(7-5-13)33-17-3-1-2-11-8-18(21(28)32)34-20(11)17/h1-10H,(H2,28,32)(H2,29,30,31).
What are the key properties of 7-[4-[[4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenoxy]-1-benzofuran-2-carboxamide?
7-[4-[[4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenoxy]-1-benzofuran-2-carboxamide has a molecular weight of 531.29 g/mol, XLogP of 6.73, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[[4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenoxy]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 69447357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).