5-fluoro-N-(4-hydroxy-1-methylcyclohexyl)-7-[2-(2,2,2-trifluoroethoxy)phenyl]-1-benzofuran-2-carboxamide

C24H23F4NO4 — CID 162763879

IUPAC5-fluoro-N-(4-hydroxy-1-methylcyclohexyl)-7-[2-(2,2,2-trifluoroethoxy)phenyl]-1-benzofuran-2-carboxamide
SMILESCC1(NC(=O)c2cc3cc(F)cc(-c4ccccc4OCC(F)(F)F)c3o2)CCC(O)CC1
InChIInChI=1S/C24H23F4NO4/c1-23(8-6-16(30)7-9-23)29-22(31)20-11-14-10-15(25)12-18(21(14)33-20)17-4-2-3-5-19(17)32-13-24(26,27)28/h2-5,10-12,16,30H,6-9,13H2,1H3,(H,29,31)
InChIKeyPYCXYSVFJYKTBD-UHFFFAOYSA-N
MW465.44 g/mol
LogP5.60
Rot. Bonds5

About 5-fluoro-N-(4-hydroxy-1-methylcyclohexyl)-7-[2-(2,2,2-trifluoroethoxy)phenyl]-1-benzofuran-2-carboxamide

5-fluoro-N-(4-hydroxy-1-methylcyclohexyl)-7-[2-(2,2,2-trifluoroethoxy)phenyl]-1-benzofuran-2-carboxamide (PubChem CID 162763879) has the molecular formula C24H23F4NO4 and a molecular weight of 465.44 g/mol. Its IUPAC name is 5-fluoro-N-(4-hydroxy-1-methylcyclohexyl)-7-[2-(2,2,2-trifluoroethoxy)phenyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-fluoro-N-(4-hydroxy-1-methylcyclohexyl)-7-[2-(2,2,2-trifluoroethoxy)phenyl]-1-benzofuran-2-carboxamide
PubChem CID162763879
Molecular FormulaC24H23F4NO4
Molecular Weight465.44 g/mol
Exact Mass465.16
IUPAC Name5-fluoro-N-(4-hydroxy-1-methylcyclohexyl)-7-[2-(2,2,2-trifluoroethoxy)phenyl]-1-benzofuran-2-carboxamide
SMILESCC1(NC(=O)c2cc3cc(F)cc(-c4ccccc4OCC(F)(F)F)c3o2)CCC(O)CC1
InChIInChI=1S/C24H23F4NO4/c1-23(8-6-16(30)7-9-23)29-22(31)20-11-14-10-15(25)12-18(21(14)33-20)17-4-2-3-5-19(17)32-13-24(26,27)28/h2-5,10-12,16,30H,6-9,13H2,1H3,(H,29,31)
InChIKeyPYCXYSVFJYKTBD-UHFFFAOYSA-N
XLogP5.60
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.44
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-(4-hydroxy-1-methylcyclohexyl)-7-[2-(2,2,2-trifluoroethoxy)phenyl]-1-benzofuran-2-carboxamide?
The IUPAC name of 5-fluoro-N-(4-hydroxy-1-methylcyclohexyl)-7-[2-(2,2,2-trifluoroethoxy)phenyl]-1-benzofuran-2-carboxamide (CID 162763879) is 5-fluoro-N-(4-hydroxy-1-methylcyclohexyl)-7-[2-(2,2,2-trifluoroethoxy)phenyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-fluoro-N-(4-hydroxy-1-methylcyclohexyl)-7-[2-(2,2,2-trifluoroethoxy)phenyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-fluoro-N-(4-hydroxy-1-methylcyclohexyl)-7-[2-(2,2,2-trifluoroethoxy)phenyl]-1-benzofuran-2-carboxamide is CC1(NC(=O)c2cc3cc(F)cc(-c4ccccc4OCC(F)(F)F)c3o2)CCC(O)CC1.
What is the InChIKey of 5-fluoro-N-(4-hydroxy-1-methylcyclohexyl)-7-[2-(2,2,2-trifluoroethoxy)phenyl]-1-benzofuran-2-carboxamide?
The InChIKey is PYCXYSVFJYKTBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F4NO4/c1-23(8-6-16(30)7-9-23)29-22(31)20-11-14-10-15(25)12-18(21(14)33-20)17-4-2-3-5-19(17)32-13-24(26,27)28/h2-5,10-12,16,30H,6-9,13H2,1H3,(H,29,31).
What are the key properties of 5-fluoro-N-(4-hydroxy-1-methylcyclohexyl)-7-[2-(2,2,2-trifluoroethoxy)phenyl]-1-benzofuran-2-carboxamide?
5-fluoro-N-(4-hydroxy-1-methylcyclohexyl)-7-[2-(2,2,2-trifluoroethoxy)phenyl]-1-benzofuran-2-carboxamide has a molecular weight of 465.44 g/mol, XLogP of 5.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-(4-hydroxy-1-methylcyclohexyl)-7-[2-(2,2,2-trifluoroethoxy)phenyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 162763879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).