3-[2-(4-fluorophenyl)-3-formyl-1-benzofuran-5-yl]-N-(2-methylpropyl)-4-(piperidin-3-ylmethoxy)benzamide

C32H33FN2O4 — CID 89091154

IUPAC3-[2-(4-fluorophenyl)-3-formyl-1-benzofuran-5-yl]-N-(2-methylpropyl)-4-(piperidin-3-ylmethoxy)benzamide
SMILESCC(C)CNC(=O)c1ccc(OCC2CCCNC2)c(-c2ccc3oc(-c4ccc(F)cc4)c(C=O)c3c2)c1
InChIInChI=1S/C32H33FN2O4/c1-20(2)16-35-32(37)24-8-11-29(38-19-21-4-3-13-34-17-21)26(15-24)23-7-12-30-27(14-23)28(18-36)31(39-30)22-5-9-25(33)10-6-22/h5-12,14-15,18,20-21,34H,3-4,13,16-17,19H2,1-2H3,(H,35,37)
InChIKeyHESHLYQBOYQZJW-UHFFFAOYSA-N
MW528.62 g/mol
LogP6.48
Rot. Bonds9

About 3-[2-(4-fluorophenyl)-3-formyl-1-benzofuran-5-yl]-N-(2-methylpropyl)-4-(piperidin-3-ylmethoxy)benzamide

3-[2-(4-fluorophenyl)-3-formyl-1-benzofuran-5-yl]-N-(2-methylpropyl)-4-(piperidin-3-ylmethoxy)benzamide (PubChem CID 89091154) has the molecular formula C32H33FN2O4 and a molecular weight of 528.62 g/mol. Its IUPAC name is 3-[2-(4-fluorophenyl)-3-formyl-1-benzofuran-5-yl]-N-(2-methylpropyl)-4-(piperidin-3-ylmethoxy)benzamide.

Molecular Properties

Compound Name3-[2-(4-fluorophenyl)-3-formyl-1-benzofuran-5-yl]-N-(2-methylpropyl)-4-(piperidin-3-ylmethoxy)benzamide
PubChem CID89091154
Molecular FormulaC32H33FN2O4
Molecular Weight528.62 g/mol
Exact Mass528.24
IUPAC Name3-[2-(4-fluorophenyl)-3-formyl-1-benzofuran-5-yl]-N-(2-methylpropyl)-4-(piperidin-3-ylmethoxy)benzamide
SMILESCC(C)CNC(=O)c1ccc(OCC2CCCNC2)c(-c2ccc3oc(-c4ccc(F)cc4)c(C=O)c3c2)c1
InChIInChI=1S/C32H33FN2O4/c1-20(2)16-35-32(37)24-8-11-29(38-19-21-4-3-13-34-17-21)26(15-24)23-7-12-30-27(14-23)28(18-36)31(39-30)22-5-9-25(33)10-6-22/h5-12,14-15,18,20-21,34H,3-4,13,16-17,19H2,1-2H3,(H,35,37)
InChIKeyHESHLYQBOYQZJW-UHFFFAOYSA-N
XLogP6.48
TPSA80.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.62
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-fluorophenyl)-3-formyl-1-benzofuran-5-yl]-N-(2-methylpropyl)-4-(piperidin-3-ylmethoxy)benzamide?
The IUPAC name of 3-[2-(4-fluorophenyl)-3-formyl-1-benzofuran-5-yl]-N-(2-methylpropyl)-4-(piperidin-3-ylmethoxy)benzamide (CID 89091154) is 3-[2-(4-fluorophenyl)-3-formyl-1-benzofuran-5-yl]-N-(2-methylpropyl)-4-(piperidin-3-ylmethoxy)benzamide.
What is the SMILES notation for 3-[2-(4-fluorophenyl)-3-formyl-1-benzofuran-5-yl]-N-(2-methylpropyl)-4-(piperidin-3-ylmethoxy)benzamide?
The canonical SMILES for 3-[2-(4-fluorophenyl)-3-formyl-1-benzofuran-5-yl]-N-(2-methylpropyl)-4-(piperidin-3-ylmethoxy)benzamide is CC(C)CNC(=O)c1ccc(OCC2CCCNC2)c(-c2ccc3oc(-c4ccc(F)cc4)c(C=O)c3c2)c1.
What is the InChIKey of 3-[2-(4-fluorophenyl)-3-formyl-1-benzofuran-5-yl]-N-(2-methylpropyl)-4-(piperidin-3-ylmethoxy)benzamide?
The InChIKey is HESHLYQBOYQZJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN2O4/c1-20(2)16-35-32(37)24-8-11-29(38-19-21-4-3-13-34-17-21)26(15-24)23-7-12-30-27(14-23)28(18-36)31(39-30)22-5-9-25(33)10-6-22/h5-12,14-15,18,20-21,34H,3-4,13,16-17,19H2,1-2H3,(H,35,37).
What are the key properties of 3-[2-(4-fluorophenyl)-3-formyl-1-benzofuran-5-yl]-N-(2-methylpropyl)-4-(piperidin-3-ylmethoxy)benzamide?
3-[2-(4-fluorophenyl)-3-formyl-1-benzofuran-5-yl]-N-(2-methylpropyl)-4-(piperidin-3-ylmethoxy)benzamide has a molecular weight of 528.62 g/mol, XLogP of 6.48, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluorophenyl)-3-formyl-1-benzofuran-5-yl]-N-(2-methylpropyl)-4-(piperidin-3-ylmethoxy)benzamide is sourced from PubChem (CID 89091154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).