5-[1-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-4-yl]-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide

C26H29FN2O4 — CID 45200461

About 5-[1-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-4-yl]-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide

5-[1-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-4-yl]-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide (PubChem CID 45200461) has the molecular formula C26H29FN2O4 and a molecular weight of 452.53 g/mol. Its IUPAC name is 5-[1-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-4-yl]-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: 5-[1-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-4-yl]-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide
• PubChem CID: 45200461
• Molecular Formula: C26H29FN2O4
• Molecular Weight: 452.53 g/mol
• Exact Mass: 452.21
• IUPAC Name: 5-[1-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-4-yl]-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide
• SMILES: O=C(NCC1CCCO1)c1cc2cc(C3(O)CCN(Cc4ccc(F)cc4)CC3)ccc2o1
• InChI: InChI=1S/C26H29FN2O4/c27-21-6-3-18(4-7-21)17-29-11-9-26(31,10-12-29)20-5-8-23-19(14-20)15-24(33-23)25(30)28-16-22-2-1-13-32-22/h3-8,14-15,22,31H,1-2,9-13,16-17H2,(H,28,30)
• InChIKey: RKMNJBRTBSOKJG-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 74.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.53
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[1-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-4-yl]-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide?

The IUPAC name of 5-[1-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-4-yl]-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide (CID 45200461) is 5-[1-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-4-yl]-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide.

What is the SMILES notation for 5-[1-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-4-yl]-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide?

The canonical SMILES for 5-[1-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-4-yl]-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide is O=C(NCC1CCCO1)c1cc2cc(C3(O)CCN(Cc4ccc(F)cc4)CC3)ccc2o1.

What is the InChIKey of 5-[1-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-4-yl]-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide?

The InChIKey is RKMNJBRTBSOKJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN2O4/c27-21-6-3-18(4-7-21)17-29-11-9-26(31,10-12-29)20-5-8-23-19(14-20)15-24(33-23)25(30)28-16-22-2-1-13-32-22/h3-8,14-15,22,31H,1-2,9-13,16-17H2,(H,28,30).

What are the key properties of 5-[1-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-4-yl]-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide?

5-[1-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-4-yl]-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide has a molecular weight of 452.53 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-4-yl]-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 45200461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).