N-[3-[1-[6-(3-acetylphenoxy)-6-(2-fluorophenyl)hexyl]piperidin-4-yl]phenyl]-2-methylpropanamide

C35H43FN2O3 — CID 22049438

About N-[3-[1-[6-(3-acetylphenoxy)-6-(2-fluorophenyl)hexyl]piperidin-4-yl]phenyl]-2-methylpropanamide

N-[3-[1-[6-(3-acetylphenoxy)-6-(2-fluorophenyl)hexyl]piperidin-4-yl]phenyl]-2-methylpropanamide (PubChem CID 22049438) has the molecular formula C35H43FN2O3 and a molecular weight of 558.74 g/mol. Its IUPAC name is N-[3-[1-[6-(3-acetylphenoxy)-6-(2-fluorophenyl)hexyl]piperidin-4-yl]phenyl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[3-[1-[6-(3-acetylphenoxy)-6-(2-fluorophenyl)hexyl]piperidin-4-yl]phenyl]-2-methylpropanamide
• PubChem CID: 22049438
• Molecular Formula: C35H43FN2O3
• Molecular Weight: 558.74 g/mol
• Exact Mass: 558.33
• IUPAC Name: N-[3-[1-[6-(3-acetylphenoxy)-6-(2-fluorophenyl)hexyl]piperidin-4-yl]phenyl]-2-methylpropanamide
• SMILES: CC(=O)c1cccc(OC(CCCCCN2CCC(c3cccc(NC(=O)C(C)C)c3)CC2)c2ccccc2F)c1
• InChI: InChI=1S/C35H43FN2O3/c1-25(2)35(40)37-30-13-9-12-29(23-30)27-18-21-38(22-19-27)20-8-4-5-17-34(32-15-6-7-16-33(32)36)41-31-14-10-11-28(24-31)26(3)39/h6-7,9-16,23-25,27,34H,4-5,8,17-22H2,1-3H3,(H,37,40)
• InChIKey: WAXWVZBJEDHHJF-UHFFFAOYSA-N
• XLogP: 8.18
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.74
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[6-(3-acetylphenoxy)-6-(2-fluorophenyl)hexyl]piperidin-4-yl]phenyl]-2-methylpropanamide?

The IUPAC name of N-[3-[1-[6-(3-acetylphenoxy)-6-(2-fluorophenyl)hexyl]piperidin-4-yl]phenyl]-2-methylpropanamide (CID 22049438) is N-[3-[1-[6-(3-acetylphenoxy)-6-(2-fluorophenyl)hexyl]piperidin-4-yl]phenyl]-2-methylpropanamide.

What is the SMILES notation for N-[3-[1-[6-(3-acetylphenoxy)-6-(2-fluorophenyl)hexyl]piperidin-4-yl]phenyl]-2-methylpropanamide?

The canonical SMILES for N-[3-[1-[6-(3-acetylphenoxy)-6-(2-fluorophenyl)hexyl]piperidin-4-yl]phenyl]-2-methylpropanamide is CC(=O)c1cccc(OC(CCCCCN2CCC(c3cccc(NC(=O)C(C)C)c3)CC2)c2ccccc2F)c1.

What is the InChIKey of N-[3-[1-[6-(3-acetylphenoxy)-6-(2-fluorophenyl)hexyl]piperidin-4-yl]phenyl]-2-methylpropanamide?

The InChIKey is WAXWVZBJEDHHJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43FN2O3/c1-25(2)35(40)37-30-13-9-12-29(23-30)27-18-21-38(22-19-27)20-8-4-5-17-34(32-15-6-7-16-33(32)36)41-31-14-10-11-28(24-31)26(3)39/h6-7,9-16,23-25,27,34H,4-5,8,17-22H2,1-3H3,(H,37,40).

What are the key properties of N-[3-[1-[6-(3-acetylphenoxy)-6-(2-fluorophenyl)hexyl]piperidin-4-yl]phenyl]-2-methylpropanamide?

N-[3-[1-[6-(3-acetylphenoxy)-6-(2-fluorophenyl)hexyl]piperidin-4-yl]phenyl]-2-methylpropanamide has a molecular weight of 558.74 g/mol, XLogP of 8.18, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[6-(3-acetylphenoxy)-6-(2-fluorophenyl)hexyl]piperidin-4-yl]phenyl]-2-methylpropanamide is sourced from PubChem (CID 22049438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).