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

C23H21F4NO4 — CID 162763842

IUPACN-(2-fluoro-4-hydroxycyclohexyl)-7-[2-(2,2,2-trifluoroethoxy)phenyl]-1-benzofuran-2-carboxamide
SMILESO=C(NC1CCC(O)CC1F)c1cc2cccc(-c3ccccc3OCC(F)(F)F)c2o1
InChIInChI=1S/C23H21F4NO4/c24-17-11-14(29)8-9-18(17)28-22(30)20-10-13-4-3-6-16(21(13)32-20)15-5-1-2-7-19(15)31-12-23(25,26)27/h1-7,10,14,17-18,29H,8-9,11-12H2,(H,28,30)
InChIKeyUXYRGWBJWCDHJI-UHFFFAOYSA-N
MW451.42 g/mol
LogP5.02
Rot. Bonds5

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

N-(2-fluoro-4-hydroxycyclohexyl)-7-[2-(2,2,2-trifluoroethoxy)phenyl]-1-benzofuran-2-carboxamide (PubChem CID 162763842) has the molecular formula C23H21F4NO4 and a molecular weight of 451.42 g/mol. Its IUPAC name is N-(2-fluoro-4-hydroxycyclohexyl)-7-[2-(2,2,2-trifluoroethoxy)phenyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-(2-fluoro-4-hydroxycyclohexyl)-7-[2-(2,2,2-trifluoroethoxy)phenyl]-1-benzofuran-2-carboxamide
PubChem CID162763842
Molecular FormulaC23H21F4NO4
Molecular Weight451.42 g/mol
Exact Mass451.14
IUPAC NameN-(2-fluoro-4-hydroxycyclohexyl)-7-[2-(2,2,2-trifluoroethoxy)phenyl]-1-benzofuran-2-carboxamide
SMILESO=C(NC1CCC(O)CC1F)c1cc2cccc(-c3ccccc3OCC(F)(F)F)c2o1
InChIInChI=1S/C23H21F4NO4/c24-17-11-14(29)8-9-18(17)28-22(30)20-10-13-4-3-6-16(21(13)32-20)15-5-1-2-7-19(15)31-12-23(25,26)27/h1-7,10,14,17-18,29H,8-9,11-12H2,(H,28,30)
InChIKeyUXYRGWBJWCDHJI-UHFFFAOYSA-N
XLogP5.02
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.42
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-fluoro-4-hydroxycyclohexyl)-7-[2-(2,2,2-trifluoroethoxy)phenyl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-(2-fluoro-4-hydroxycyclohexyl)-7-[2-(2,2,2-trifluoroethoxy)phenyl]-1-benzofuran-2-carboxamide (CID 162763842) is N-(2-fluoro-4-hydroxycyclohexyl)-7-[2-(2,2,2-trifluoroethoxy)phenyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-(2-fluoro-4-hydroxycyclohexyl)-7-[2-(2,2,2-trifluoroethoxy)phenyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-(2-fluoro-4-hydroxycyclohexyl)-7-[2-(2,2,2-trifluoroethoxy)phenyl]-1-benzofuran-2-carboxamide is O=C(NC1CCC(O)CC1F)c1cc2cccc(-c3ccccc3OCC(F)(F)F)c2o1.
What is the InChIKey of N-(2-fluoro-4-hydroxycyclohexyl)-7-[2-(2,2,2-trifluoroethoxy)phenyl]-1-benzofuran-2-carboxamide?
The InChIKey is UXYRGWBJWCDHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F4NO4/c24-17-11-14(29)8-9-18(17)28-22(30)20-10-13-4-3-6-16(21(13)32-20)15-5-1-2-7-19(15)31-12-23(25,26)27/h1-7,10,14,17-18,29H,8-9,11-12H2,(H,28,30).
What are the key properties of N-(2-fluoro-4-hydroxycyclohexyl)-7-[2-(2,2,2-trifluoroethoxy)phenyl]-1-benzofuran-2-carboxamide?
N-(2-fluoro-4-hydroxycyclohexyl)-7-[2-(2,2,2-trifluoroethoxy)phenyl]-1-benzofuran-2-carboxamide has a molecular weight of 451.42 g/mol, XLogP of 5.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluoro-4-hydroxycyclohexyl)-7-[2-(2,2,2-trifluoroethoxy)phenyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 162763842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).