N-[4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]-7-[2-(2,2,2-trifluoroethoxy)phenyl]-1-benzofuran-2-carboxamide

C26H26F3NO4 — CID 170795204

IUPACN-[4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]-7-[2-(2,2,2-trifluoroethoxy)phenyl]-1-benzofuran-2-carboxamide
SMILESO=C(NC12CCC(CO)(CC1)CC2)c1cc2cccc(-c3ccccc3OCC(F)(F)F)c2o1
InChIInChI=1S/C26H26F3NO4/c27-26(28,29)16-33-20-7-2-1-5-18(20)19-6-3-4-17-14-21(34-22(17)19)23(32)30-25-11-8-24(15-31,9-12-25)10-13-25/h1-7,14,31H,8-13,15-16H2,(H,30,32)
InChIKeyRWPGPWRVMKNKTI-UHFFFAOYSA-N
MW473.49 g/mol
LogP5.86
Rot. Bonds6

About N-[4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]-7-[2-(2,2,2-trifluoroethoxy)phenyl]-1-benzofuran-2-carboxamide

N-[4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]-7-[2-(2,2,2-trifluoroethoxy)phenyl]-1-benzofuran-2-carboxamide (PubChem CID 170795204) has the molecular formula C26H26F3NO4 and a molecular weight of 473.49 g/mol. Its IUPAC name is N-[4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]-7-[2-(2,2,2-trifluoroethoxy)phenyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]-7-[2-(2,2,2-trifluoroethoxy)phenyl]-1-benzofuran-2-carboxamide
PubChem CID170795204
Molecular FormulaC26H26F3NO4
Molecular Weight473.49 g/mol
Exact Mass473.18
IUPAC NameN-[4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]-7-[2-(2,2,2-trifluoroethoxy)phenyl]-1-benzofuran-2-carboxamide
SMILESO=C(NC12CCC(CO)(CC1)CC2)c1cc2cccc(-c3ccccc3OCC(F)(F)F)c2o1
InChIInChI=1S/C26H26F3NO4/c27-26(28,29)16-33-20-7-2-1-5-18(20)19-6-3-4-17-14-21(34-22(17)19)23(32)30-25-11-8-24(15-31,9-12-25)10-13-25/h1-7,14,31H,8-13,15-16H2,(H,30,32)
InChIKeyRWPGPWRVMKNKTI-UHFFFAOYSA-N
XLogP5.86
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.49
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]-7-[2-(2,2,2-trifluoroethoxy)phenyl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]-7-[2-(2,2,2-trifluoroethoxy)phenyl]-1-benzofuran-2-carboxamide (CID 170795204) is N-[4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]-7-[2-(2,2,2-trifluoroethoxy)phenyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]-7-[2-(2,2,2-trifluoroethoxy)phenyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]-7-[2-(2,2,2-trifluoroethoxy)phenyl]-1-benzofuran-2-carboxamide is O=C(NC12CCC(CO)(CC1)CC2)c1cc2cccc(-c3ccccc3OCC(F)(F)F)c2o1.
What is the InChIKey of N-[4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]-7-[2-(2,2,2-trifluoroethoxy)phenyl]-1-benzofuran-2-carboxamide?
The InChIKey is RWPGPWRVMKNKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3NO4/c27-26(28,29)16-33-20-7-2-1-5-18(20)19-6-3-4-17-14-21(34-22(17)19)23(32)30-25-11-8-24(15-31,9-12-25)10-13-25/h1-7,14,31H,8-13,15-16H2,(H,30,32).
What are the key properties of N-[4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]-7-[2-(2,2,2-trifluoroethoxy)phenyl]-1-benzofuran-2-carboxamide?
N-[4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]-7-[2-(2,2,2-trifluoroethoxy)phenyl]-1-benzofuran-2-carboxamide has a molecular weight of 473.49 g/mol, XLogP of 5.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]-7-[2-(2,2,2-trifluoroethoxy)phenyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 170795204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).