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

C23H22F3NO4 — CID 162763836

IUPACN-(4-hydroxycyclohexyl)-7-[2-(2,2,2-trifluoroethoxy)phenyl]-1-benzofuran-2-carboxamide
SMILESO=C(NC1CCC(O)CC1)c1cc2cccc(-c3ccccc3OCC(F)(F)F)c2o1
InChIInChI=1S/C23H22F3NO4/c24-23(25,26)13-30-19-7-2-1-5-17(19)18-6-3-4-14-12-20(31-21(14)18)22(29)27-15-8-10-16(28)11-9-15/h1-7,12,15-16,28H,8-11,13H2,(H,27,29)
InChIKeySYFLXTWRFYSYHJ-UHFFFAOYSA-N
MW433.43 g/mol
LogP5.07
Rot. Bonds5

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

N-(4-hydroxycyclohexyl)-7-[2-(2,2,2-trifluoroethoxy)phenyl]-1-benzofuran-2-carboxamide (PubChem CID 162763836) has the molecular formula C23H22F3NO4 and a molecular weight of 433.43 g/mol. Its IUPAC name is N-(4-hydroxycyclohexyl)-7-[2-(2,2,2-trifluoroethoxy)phenyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-(4-hydroxycyclohexyl)-7-[2-(2,2,2-trifluoroethoxy)phenyl]-1-benzofuran-2-carboxamide
PubChem CID162763836
Molecular FormulaC23H22F3NO4
Molecular Weight433.43 g/mol
Exact Mass433.15
IUPAC NameN-(4-hydroxycyclohexyl)-7-[2-(2,2,2-trifluoroethoxy)phenyl]-1-benzofuran-2-carboxamide
SMILESO=C(NC1CCC(O)CC1)c1cc2cccc(-c3ccccc3OCC(F)(F)F)c2o1
InChIInChI=1S/C23H22F3NO4/c24-23(25,26)13-30-19-7-2-1-5-17(19)18-6-3-4-14-12-20(31-21(14)18)22(29)27-15-8-10-16(28)11-9-15/h1-7,12,15-16,28H,8-11,13H2,(H,27,29)
InChIKeySYFLXTWRFYSYHJ-UHFFFAOYSA-N
XLogP5.07
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.43
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxycyclohexyl)-7-[2-(2,2,2-trifluoroethoxy)phenyl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-(4-hydroxycyclohexyl)-7-[2-(2,2,2-trifluoroethoxy)phenyl]-1-benzofuran-2-carboxamide (CID 162763836) is N-(4-hydroxycyclohexyl)-7-[2-(2,2,2-trifluoroethoxy)phenyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-(4-hydroxycyclohexyl)-7-[2-(2,2,2-trifluoroethoxy)phenyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-(4-hydroxycyclohexyl)-7-[2-(2,2,2-trifluoroethoxy)phenyl]-1-benzofuran-2-carboxamide is O=C(NC1CCC(O)CC1)c1cc2cccc(-c3ccccc3OCC(F)(F)F)c2o1.
What is the InChIKey of N-(4-hydroxycyclohexyl)-7-[2-(2,2,2-trifluoroethoxy)phenyl]-1-benzofuran-2-carboxamide?
The InChIKey is SYFLXTWRFYSYHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3NO4/c24-23(25,26)13-30-19-7-2-1-5-17(19)18-6-3-4-14-12-20(31-21(14)18)22(29)27-15-8-10-16(28)11-9-15/h1-7,12,15-16,28H,8-11,13H2,(H,27,29).
What are the key properties of N-(4-hydroxycyclohexyl)-7-[2-(2,2,2-trifluoroethoxy)phenyl]-1-benzofuran-2-carboxamide?
N-(4-hydroxycyclohexyl)-7-[2-(2,2,2-trifluoroethoxy)phenyl]-1-benzofuran-2-carboxamide has a molecular weight of 433.43 g/mol, XLogP of 5.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxycyclohexyl)-7-[2-(2,2,2-trifluoroethoxy)phenyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 162763836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).