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

C34H43FN2O3 — CID 22049398

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

N-[3-[1-[6-(2-fluorophenyl)-6-(2-methoxyphenoxy)hexyl]piperidin-4-yl]phenyl]-2-methylpropanamide (PubChem CID 22049398) has the molecular formula C34H43FN2O3 and a molecular weight of 546.73 g/mol. Its IUPAC name is N-[3-[1-[6-(2-fluorophenyl)-6-(2-methoxyphenoxy)hexyl]piperidin-4-yl]phenyl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[3-[1-[6-(2-fluorophenyl)-6-(2-methoxyphenoxy)hexyl]piperidin-4-yl]phenyl]-2-methylpropanamide
• PubChem CID: 22049398
• Molecular Formula: C34H43FN2O3
• Molecular Weight: 546.73 g/mol
• Exact Mass: 546.33
• IUPAC Name: N-[3-[1-[6-(2-fluorophenyl)-6-(2-methoxyphenoxy)hexyl]piperidin-4-yl]phenyl]-2-methylpropanamide
• SMILES: COc1ccccc1OC(CCCCCN1CCC(c2cccc(NC(=O)C(C)C)c2)CC1)c1ccccc1F
• InChI: InChI=1S/C34H43FN2O3/c1-25(2)34(38)36-28-13-11-12-27(24-28)26-19-22-37(23-20-26)21-10-4-5-16-31(29-14-6-7-15-30(29)35)40-33-18-9-8-17-32(33)39-3/h6-9,11-15,17-18,24-26,31H,4-5,10,16,19-23H2,1-3H3,(H,36,38)
• InChIKey: XFZITJVZDKLUBG-UHFFFAOYSA-N
• XLogP: 7.99
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.73
LogP ≤ 5	7.99
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-(2-fluorophenyl)-6-(2-methoxyphenoxy)hexyl]piperidin-4-yl]phenyl]-2-methylpropanamide?

The IUPAC name of N-[3-[1-[6-(2-fluorophenyl)-6-(2-methoxyphenoxy)hexyl]piperidin-4-yl]phenyl]-2-methylpropanamide (CID 22049398) is N-[3-[1-[6-(2-fluorophenyl)-6-(2-methoxyphenoxy)hexyl]piperidin-4-yl]phenyl]-2-methylpropanamide.

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

The canonical SMILES for N-[3-[1-[6-(2-fluorophenyl)-6-(2-methoxyphenoxy)hexyl]piperidin-4-yl]phenyl]-2-methylpropanamide is COc1ccccc1OC(CCCCCN1CCC(c2cccc(NC(=O)C(C)C)c2)CC1)c1ccccc1F.

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

The InChIKey is XFZITJVZDKLUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43FN2O3/c1-25(2)34(38)36-28-13-11-12-27(24-28)26-19-22-37(23-20-26)21-10-4-5-16-31(29-14-6-7-15-30(29)35)40-33-18-9-8-17-32(33)39-3/h6-9,11-15,17-18,24-26,31H,4-5,10,16,19-23H2,1-3H3,(H,36,38).

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

N-[3-[1-[6-(2-fluorophenyl)-6-(2-methoxyphenoxy)hexyl]piperidin-4-yl]phenyl]-2-methylpropanamide has a molecular weight of 546.73 g/mol, XLogP of 7.99, 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-(2-fluorophenyl)-6-(2-methoxyphenoxy)hexyl]piperidin-4-yl]phenyl]-2-methylpropanamide is sourced from PubChem (CID 22049398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).