5-[1-[(2,6-difluorophenyl)methyl]-4-hydroxypiperidin-4-yl]-N-(2-methoxyphenyl)-1-benzofuran-2-carboxamide

C28H26F2N2O4 — CID 26341603

IUPAC5-[1-[(2,6-difluorophenyl)methyl]-4-hydroxypiperidin-4-yl]-N-(2-methoxyphenyl)-1-benzofuran-2-carboxamide
SMILESCOc1ccccc1NC(=O)c1cc2cc(C3(O)CCN(Cc4c(F)cccc4F)CC3)ccc2o1
InChIInChI=1S/C28H26F2N2O4/c1-35-25-8-3-2-7-23(25)31-27(33)26-16-18-15-19(9-10-24(18)36-26)28(34)11-13-32(14-12-28)17-20-21(29)5-4-6-22(20)30/h2-10,15-16,34H,11-14,17H2,1H3,(H,31,33)
InChIKeyGBZITDQWTYUNMK-UHFFFAOYSA-N
MW492.52 g/mol
LogP5.46
Rot. Bonds6

About 5-[1-[(2,6-difluorophenyl)methyl]-4-hydroxypiperidin-4-yl]-N-(2-methoxyphenyl)-1-benzofuran-2-carboxamide

5-[1-[(2,6-difluorophenyl)methyl]-4-hydroxypiperidin-4-yl]-N-(2-methoxyphenyl)-1-benzofuran-2-carboxamide (PubChem CID 26341603) has the molecular formula C28H26F2N2O4 and a molecular weight of 492.52 g/mol. Its IUPAC name is 5-[1-[(2,6-difluorophenyl)methyl]-4-hydroxypiperidin-4-yl]-N-(2-methoxyphenyl)-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-[1-[(2,6-difluorophenyl)methyl]-4-hydroxypiperidin-4-yl]-N-(2-methoxyphenyl)-1-benzofuran-2-carboxamide
PubChem CID26341603
Molecular FormulaC28H26F2N2O4
Molecular Weight492.52 g/mol
Exact Mass492.19
IUPAC Name5-[1-[(2,6-difluorophenyl)methyl]-4-hydroxypiperidin-4-yl]-N-(2-methoxyphenyl)-1-benzofuran-2-carboxamide
SMILESCOc1ccccc1NC(=O)c1cc2cc(C3(O)CCN(Cc4c(F)cccc4F)CC3)ccc2o1
InChIInChI=1S/C28H26F2N2O4/c1-35-25-8-3-2-7-23(25)31-27(33)26-16-18-15-19(9-10-24(18)36-26)28(34)11-13-32(14-12-28)17-20-21(29)5-4-6-22(20)30/h2-10,15-16,34H,11-14,17H2,1H3,(H,31,33)
InChIKeyGBZITDQWTYUNMK-UHFFFAOYSA-N
XLogP5.46
TPSA74.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.52
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[1-(furan-3-ylmethyl)-4-hydroxypiperidin-4-yl]-N-(2-methoxyphenyl)-1-benzofuran-2-carboxamide
CID 26350873
5-[4-hydroxy-1-(2-methylpropyl)piperidin-4-yl]-N-(2-methoxyphenyl)-1-benzofuran-2-carboxamide
CID 26340936
N-(4-chlorophenyl)-5-[4-hydroxy-1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-1-benzofuran-2-carboxamide
CID 30956846
N-[2-(2-fluorophenyl)ethyl]-5-[1-[(3-fluorophenyl)methyl]-4-hydroxypiperidin-4-yl]-1-benzofuran-2-carboxamide
CID 42318748
5-[1-[(2-chloro-6-fluorophenyl)methyl]-4-hydroxypiperidin-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide
CID 42418125
N-(1,3-benzodioxol-5-yl)-5-[1-[(2-fluorophenyl)methyl]-4-hydroxypiperidin-4-yl]-1-benzofuran-2-carboxamide
CID 42439073
3,4-dihydro-1H-isoquinolin-2-yl-[5-[4-hydroxy-1-[(2-methoxyphenyl)methyl]piperidin-4-yl]-1-benzofuran-2-yl]methanone
CID 42542289
5-[1-[(4-ethylphenyl)methyl]-4-hydroxypiperidin-4-yl]-N-(pyridin-2-ylmethyl)-1-benzofuran-2-carboxamide
CID 26352465
5-[4-hydroxy-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide
CID 26276829
N-(1,3-benzodioxol-5-yl)-5-[4-hydroxy-1-[(2-methylphenyl)methyl]piperidin-4-yl]-1-benzofuran-2-carboxamide
CID 26334405
5-[1-[(2,4-difluorophenyl)methyl]-4-hydroxypiperidin-4-yl]-N-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide
CID 26361186
[5-[1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-hydroxypiperidin-4-yl]-1-benzofuran-2-yl]-piperidin-1-ylmethanone
CID 26349534

Frequently Asked Questions

What is the IUPAC name of 5-[1-[(2,6-difluorophenyl)methyl]-4-hydroxypiperidin-4-yl]-N-(2-methoxyphenyl)-1-benzofuran-2-carboxamide?
The IUPAC name of 5-[1-[(2,6-difluorophenyl)methyl]-4-hydroxypiperidin-4-yl]-N-(2-methoxyphenyl)-1-benzofuran-2-carboxamide (CID 26341603) is 5-[1-[(2,6-difluorophenyl)methyl]-4-hydroxypiperidin-4-yl]-N-(2-methoxyphenyl)-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-[1-[(2,6-difluorophenyl)methyl]-4-hydroxypiperidin-4-yl]-N-(2-methoxyphenyl)-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-[1-[(2,6-difluorophenyl)methyl]-4-hydroxypiperidin-4-yl]-N-(2-methoxyphenyl)-1-benzofuran-2-carboxamide is COc1ccccc1NC(=O)c1cc2cc(C3(O)CCN(Cc4c(F)cccc4F)CC3)ccc2o1.
What is the InChIKey of 5-[1-[(2,6-difluorophenyl)methyl]-4-hydroxypiperidin-4-yl]-N-(2-methoxyphenyl)-1-benzofuran-2-carboxamide?
The InChIKey is GBZITDQWTYUNMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2N2O4/c1-35-25-8-3-2-7-23(25)31-27(33)26-16-18-15-19(9-10-24(18)36-26)28(34)11-13-32(14-12-28)17-20-21(29)5-4-6-22(20)30/h2-10,15-16,34H,11-14,17H2,1H3,(H,31,33).
What are the key properties of 5-[1-[(2,6-difluorophenyl)methyl]-4-hydroxypiperidin-4-yl]-N-(2-methoxyphenyl)-1-benzofuran-2-carboxamide?
5-[1-[(2,6-difluorophenyl)methyl]-4-hydroxypiperidin-4-yl]-N-(2-methoxyphenyl)-1-benzofuran-2-carboxamide has a molecular weight of 492.52 g/mol, XLogP of 5.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(2,6-difluorophenyl)methyl]-4-hydroxypiperidin-4-yl]-N-(2-methoxyphenyl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 26341603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).