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

C22H23FN2O4 — CID 122644522

IUPAC2-(3-fluoro-4-hydroxyphenyl)-5-hydroxy-N-methyl-4-(piperidin-1-ylmethyl)-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(O)c(F)c2)oc2ccc(O)c(CN3CCCCC3)c12
InChIInChI=1S/C22H23FN2O4/c1-24-22(28)20-19-14(12-25-9-3-2-4-10-25)16(26)7-8-18(19)29-21(20)13-5-6-17(27)15(23)11-13/h5-8,11,26-27H,2-4,9-10,12H2,1H3,(H,24,28)
InChIKeyOKVHQWLEZXCYEZ-UHFFFAOYSA-N
MW398.43 g/mol
LogP4.00
Rot. Bonds4

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

2-(3-fluoro-4-hydroxyphenyl)-5-hydroxy-N-methyl-4-(piperidin-1-ylmethyl)-1-benzofuran-3-carboxamide (PubChem CID 122644522) has the molecular formula C22H23FN2O4 and a molecular weight of 398.43 g/mol. Its IUPAC name is 2-(3-fluoro-4-hydroxyphenyl)-5-hydroxy-N-methyl-4-(piperidin-1-ylmethyl)-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name2-(3-fluoro-4-hydroxyphenyl)-5-hydroxy-N-methyl-4-(piperidin-1-ylmethyl)-1-benzofuran-3-carboxamide
PubChem CID122644522
Molecular FormulaC22H23FN2O4
Molecular Weight398.43 g/mol
Exact Mass398.16
IUPAC Name2-(3-fluoro-4-hydroxyphenyl)-5-hydroxy-N-methyl-4-(piperidin-1-ylmethyl)-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(O)c(F)c2)oc2ccc(O)c(CN3CCCCC3)c12
InChIInChI=1S/C22H23FN2O4/c1-24-22(28)20-19-14(12-25-9-3-2-4-10-25)16(26)7-8-18(19)29-21(20)13-5-6-17(27)15(23)11-13/h5-8,11,26-27H,2-4,9-10,12H2,1H3,(H,24,28)
InChIKeyOKVHQWLEZXCYEZ-UHFFFAOYSA-N
XLogP4.00
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-fluorophenyl)-5-hydroxy-N-methyl-4-(piperidin-1-ylmethyl)-1-benzofuran-3-carboxamide
CID 122644531
5-hydroxy-2-(4-methoxyphenyl)-N-methyl-4-(piperidin-1-ylmethyl)-1-benzofuran-3-carboxamide
CID 122644518
ethyl 2-(3,5-difluoro-4-hydroxyphenyl)-5-hydroxy-4-(piperidin-1-ylmethyl)-1-benzofuran-3-carboxylate
CID 122644523
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
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
5-hydroxy-2-(4-methoxyphenyl)-N-methyl-1-phenyl-4-(piperidin-1-ylmethyl)indole-3-carboxamide
CID 164520764
ethane;2-(4-fluorophenyl)-N,4,5-trimethyl-1-benzofuran-3-carboxamide
CID 145056932
4-(azepan-1-ylmethyl)-2-fluorophenol
CID 107693924
ethyl 5-hydroxy-4-(morpholin-4-ylmethyl)-2-phenyl-1-benzofuran-3-carboxylate chloride
CID 46863701

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-4-hydroxyphenyl)-5-hydroxy-N-methyl-4-(piperidin-1-ylmethyl)-1-benzofuran-3-carboxamide?
The IUPAC name of 2-(3-fluoro-4-hydroxyphenyl)-5-hydroxy-N-methyl-4-(piperidin-1-ylmethyl)-1-benzofuran-3-carboxamide (CID 122644522) is 2-(3-fluoro-4-hydroxyphenyl)-5-hydroxy-N-methyl-4-(piperidin-1-ylmethyl)-1-benzofuran-3-carboxamide.
What is the SMILES notation for 2-(3-fluoro-4-hydroxyphenyl)-5-hydroxy-N-methyl-4-(piperidin-1-ylmethyl)-1-benzofuran-3-carboxamide?
The canonical SMILES for 2-(3-fluoro-4-hydroxyphenyl)-5-hydroxy-N-methyl-4-(piperidin-1-ylmethyl)-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(O)c(F)c2)oc2ccc(O)c(CN3CCCCC3)c12.
What is the InChIKey of 2-(3-fluoro-4-hydroxyphenyl)-5-hydroxy-N-methyl-4-(piperidin-1-ylmethyl)-1-benzofuran-3-carboxamide?
The InChIKey is OKVHQWLEZXCYEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O4/c1-24-22(28)20-19-14(12-25-9-3-2-4-10-25)16(26)7-8-18(19)29-21(20)13-5-6-17(27)15(23)11-13/h5-8,11,26-27H,2-4,9-10,12H2,1H3,(H,24,28).
What are the key properties of 2-(3-fluoro-4-hydroxyphenyl)-5-hydroxy-N-methyl-4-(piperidin-1-ylmethyl)-1-benzofuran-3-carboxamide?
2-(3-fluoro-4-hydroxyphenyl)-5-hydroxy-N-methyl-4-(piperidin-1-ylmethyl)-1-benzofuran-3-carboxamide has a molecular weight of 398.43 g/mol, XLogP of 4.00, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-4-hydroxyphenyl)-5-hydroxy-N-methyl-4-(piperidin-1-ylmethyl)-1-benzofuran-3-carboxamide is sourced from PubChem (CID 122644522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).