N-benzyl-2-[1-[5-(2-fluorophenyl)furan-2-carbonyl]-3-(phenoxymethyl)piperidin-3-yl]-N-methylacetamide

C33H33FN2O4 — CID 110081194

About N-benzyl-2-[1-[5-(2-fluorophenyl)furan-2-carbonyl]-3-(phenoxymethyl)piperidin-3-yl]-N-methylacetamide

N-benzyl-2-[1-[5-(2-fluorophenyl)furan-2-carbonyl]-3-(phenoxymethyl)piperidin-3-yl]-N-methylacetamide (PubChem CID 110081194) has the molecular formula C33H33FN2O4 and a molecular weight of 540.64 g/mol. Its IUPAC name is N-benzyl-2-[1-[5-(2-fluorophenyl)furan-2-carbonyl]-3-(phenoxymethyl)piperidin-3-yl]-N-methylacetamide.

Molecular Properties

• Compound Name: N-benzyl-2-[1-[5-(2-fluorophenyl)furan-2-carbonyl]-3-(phenoxymethyl)piperidin-3-yl]-N-methylacetamide
• PubChem CID: 110081194
• Molecular Formula: C33H33FN2O4
• Molecular Weight: 540.64 g/mol
• Exact Mass: 540.24
• IUPAC Name: N-benzyl-2-[1-[5-(2-fluorophenyl)furan-2-carbonyl]-3-(phenoxymethyl)piperidin-3-yl]-N-methylacetamide
• SMILES: CN(Cc1ccccc1)C(=O)CC1(COc2ccccc2)CCCN(C(=O)c2ccc(-c3ccccc3F)o2)C1
• InChI: InChI=1S/C33H33FN2O4/c1-35(22-25-11-4-2-5-12-25)31(37)21-33(24-39-26-13-6-3-7-14-26)19-10-20-36(23-33)32(38)30-18-17-29(40-30)27-15-8-9-16-28(27)34/h2-9,11-18H,10,19-24H2,1H3
• InChIKey: BLNGPTNZHQTVSW-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 62.99 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.64
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[1-[5-(2-fluorophenyl)furan-2-carbonyl]-3-(phenoxymethyl)piperidin-3-yl]-N-methylacetamide?

The IUPAC name of N-benzyl-2-[1-[5-(2-fluorophenyl)furan-2-carbonyl]-3-(phenoxymethyl)piperidin-3-yl]-N-methylacetamide (CID 110081194) is N-benzyl-2-[1-[5-(2-fluorophenyl)furan-2-carbonyl]-3-(phenoxymethyl)piperidin-3-yl]-N-methylacetamide.

What is the SMILES notation for N-benzyl-2-[1-[5-(2-fluorophenyl)furan-2-carbonyl]-3-(phenoxymethyl)piperidin-3-yl]-N-methylacetamide?

The canonical SMILES for N-benzyl-2-[1-[5-(2-fluorophenyl)furan-2-carbonyl]-3-(phenoxymethyl)piperidin-3-yl]-N-methylacetamide is CN(Cc1ccccc1)C(=O)CC1(COc2ccccc2)CCCN(C(=O)c2ccc(-c3ccccc3F)o2)C1.

What is the InChIKey of N-benzyl-2-[1-[5-(2-fluorophenyl)furan-2-carbonyl]-3-(phenoxymethyl)piperidin-3-yl]-N-methylacetamide?

The InChIKey is BLNGPTNZHQTVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33FN2O4/c1-35(22-25-11-4-2-5-12-25)31(37)21-33(24-39-26-13-6-3-7-14-26)19-10-20-36(23-33)32(38)30-18-17-29(40-30)27-15-8-9-16-28(27)34/h2-9,11-18H,10,19-24H2,1H3.

What are the key properties of N-benzyl-2-[1-[5-(2-fluorophenyl)furan-2-carbonyl]-3-(phenoxymethyl)piperidin-3-yl]-N-methylacetamide?

N-benzyl-2-[1-[5-(2-fluorophenyl)furan-2-carbonyl]-3-(phenoxymethyl)piperidin-3-yl]-N-methylacetamide has a molecular weight of 540.64 g/mol, XLogP of 6.44, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[1-[5-(2-fluorophenyl)furan-2-carbonyl]-3-(phenoxymethyl)piperidin-3-yl]-N-methylacetamide is sourced from PubChem (CID 110081194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).