2-(4-fluorophenyl)-5-hydroxy-N-methyl-4-(piperidin-1-ylmethyl)-1-benzofuran-3-carboxamide

C22H23FN2O3 — CID 122644531

IUPAC2-(4-fluorophenyl)-5-hydroxy-N-methyl-4-(piperidin-1-ylmethyl)-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(O)c(CN3CCCCC3)c12
InChIInChI=1S/C22H23FN2O3/c1-24-22(27)20-19-16(13-25-11-3-2-4-12-25)17(26)9-10-18(19)28-21(20)14-5-7-15(23)8-6-14/h5-10,26H,2-4,11-13H2,1H3,(H,24,27)
InChIKeyHUAHUXMOHORMMY-UHFFFAOYSA-N
MW382.44 g/mol
LogP4.29
Rot. Bonds4

About 2-(4-fluorophenyl)-5-hydroxy-N-methyl-4-(piperidin-1-ylmethyl)-1-benzofuran-3-carboxamide

2-(4-fluorophenyl)-5-hydroxy-N-methyl-4-(piperidin-1-ylmethyl)-1-benzofuran-3-carboxamide (PubChem CID 122644531) has the molecular formula C22H23FN2O3 and a molecular weight of 382.44 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-hydroxy-N-methyl-4-(piperidin-1-ylmethyl)-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5-hydroxy-N-methyl-4-(piperidin-1-ylmethyl)-1-benzofuran-3-carboxamide
PubChem CID122644531
Molecular FormulaC22H23FN2O3
Molecular Weight382.44 g/mol
Exact Mass382.17
IUPAC Name2-(4-fluorophenyl)-5-hydroxy-N-methyl-4-(piperidin-1-ylmethyl)-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(O)c(CN3CCCCC3)c12
InChIInChI=1S/C22H23FN2O3/c1-24-22(27)20-19-16(13-25-11-3-2-4-12-25)17(26)9-10-18(19)28-21(20)14-5-7-15(23)8-6-14/h5-10,26H,2-4,11-13H2,1H3,(H,24,27)
InChIKeyHUAHUXMOHORMMY-UHFFFAOYSA-N
XLogP4.29
TPSA65.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-(3-fluoro-4-hydroxyphenyl)-5-hydroxy-N-methyl-4-(piperidin-1-ylmethyl)-1-benzofuran-3-carboxamide
CID 122644522
5-hydroxy-2-(4-methoxyphenyl)-N-methyl-4-(piperidin-1-ylmethyl)-1-benzofuran-3-carboxamide
CID 122644518
5-hydroxy-2-(4-hydroxyphenyl)-N-methyl-4-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-1-benzofuran-3-carboxamide
CID 166636157
5-hydroxy-2-(4-hydroxyphenyl)-N-methyl-4-(1-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-1-benzofuran-3-carboxamide
CID 166633905
5-hydroxy-2-(4-hydroxyphenyl)-N-methyl-4-(1-oxa-7-azaspiro[3.4]octan-7-ylmethyl)-1-benzofuran-3-carboxamide
CID 166626484
ethyl 2-(3,5-difluoro-4-hydroxyphenyl)-5-hydroxy-4-(piperidin-1-ylmethyl)-1-benzofuran-3-carboxylate
CID 122644523
ethane;2-(4-fluorophenyl)-N,4,5-trimethyl-1-benzofuran-3-carboxamide
CID 145056932
5-hydroxy-2-methyl-N-phenyl-4-(piperidin-1-ylmethyl)-1-benzofuran-3-carboxamide
CID 7539994
4-(azepan-1-ylmethyl)-N-cyclohexyl-5-hydroxy-2-methyl-1-benzofuran-3-carboxamide
CID 7540289
2-(4-fluorophenyl)-5-methoxy-N-methyl-6-pyrrolidin-1-yl-1-benzofuran-3-carboxamide
CID 10474183
2-(4-fluorophenyl)-N-methyl-5-[5-(2-methylpropylcarbamoyl)-2-(2-piperidin-1-ylethoxy)phenyl]-1-benzofuran-3-carboxamide
CID 59275396
4,5-di(ethylidene)-2-(4-fluorophenyl)-N-methylfuran-3-carboxamide
CID 123309644

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5-hydroxy-N-methyl-4-(piperidin-1-ylmethyl)-1-benzofuran-3-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-5-hydroxy-N-methyl-4-(piperidin-1-ylmethyl)-1-benzofuran-3-carboxamide (CID 122644531) is 2-(4-fluorophenyl)-5-hydroxy-N-methyl-4-(piperidin-1-ylmethyl)-1-benzofuran-3-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-5-hydroxy-N-methyl-4-(piperidin-1-ylmethyl)-1-benzofuran-3-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-5-hydroxy-N-methyl-4-(piperidin-1-ylmethyl)-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(O)c(CN3CCCCC3)c12.
What is the InChIKey of 2-(4-fluorophenyl)-5-hydroxy-N-methyl-4-(piperidin-1-ylmethyl)-1-benzofuran-3-carboxamide?
The InChIKey is HUAHUXMOHORMMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O3/c1-24-22(27)20-19-16(13-25-11-3-2-4-12-25)17(26)9-10-18(19)28-21(20)14-5-7-15(23)8-6-14/h5-10,26H,2-4,11-13H2,1H3,(H,24,27).
What are the key properties of 2-(4-fluorophenyl)-5-hydroxy-N-methyl-4-(piperidin-1-ylmethyl)-1-benzofuran-3-carboxamide?
2-(4-fluorophenyl)-5-hydroxy-N-methyl-4-(piperidin-1-ylmethyl)-1-benzofuran-3-carboxamide has a molecular weight of 382.44 g/mol, XLogP of 4.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5-hydroxy-N-methyl-4-(piperidin-1-ylmethyl)-1-benzofuran-3-carboxamide is sourced from PubChem (CID 122644531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).