N-[3-[1-[5-(3-acetylphenoxy)-5-(4-fluorophenyl)pentyl]piperidin-4-yl]phenyl]-2-methylpropanamide

C34H41FN2O3 — CID 22048891

About N-[3-[1-[5-(3-acetylphenoxy)-5-(4-fluorophenyl)pentyl]piperidin-4-yl]phenyl]-2-methylpropanamide

N-[3-[1-[5-(3-acetylphenoxy)-5-(4-fluorophenyl)pentyl]piperidin-4-yl]phenyl]-2-methylpropanamide (PubChem CID 22048891) has the molecular formula C34H41FN2O3 and a molecular weight of 544.71 g/mol. Its IUPAC name is N-[3-[1-[5-(3-acetylphenoxy)-5-(4-fluorophenyl)pentyl]piperidin-4-yl]phenyl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[3-[1-[5-(3-acetylphenoxy)-5-(4-fluorophenyl)pentyl]piperidin-4-yl]phenyl]-2-methylpropanamide
• PubChem CID: 22048891
• Molecular Formula: C34H41FN2O3
• Molecular Weight: 544.71 g/mol
• Exact Mass: 544.31
• IUPAC Name: N-[3-[1-[5-(3-acetylphenoxy)-5-(4-fluorophenyl)pentyl]piperidin-4-yl]phenyl]-2-methylpropanamide
• SMILES: CC(=O)c1cccc(OC(CCCCN2CCC(c3cccc(NC(=O)C(C)C)c3)CC2)c2ccc(F)cc2)c1
• InChI: InChI=1S/C34H41FN2O3/c1-24(2)34(39)36-31-10-6-9-29(22-31)26-17-20-37(21-18-26)19-5-4-12-33(27-13-15-30(35)16-14-27)40-32-11-7-8-28(23-32)25(3)38/h6-11,13-16,22-24,26,33H,4-5,12,17-21H2,1-3H3,(H,36,39)
• InChIKey: XNWULANTGPWWQE-UHFFFAOYSA-N
• XLogP: 7.79
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.71
LogP ≤ 5	7.79
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-[5-(3-acetylphenoxy)-5-(4-fluorophenyl)pentyl]piperidin-4-yl]phenyl]-2-methylpropanamide?

The IUPAC name of N-[3-[1-[5-(3-acetylphenoxy)-5-(4-fluorophenyl)pentyl]piperidin-4-yl]phenyl]-2-methylpropanamide (CID 22048891) is N-[3-[1-[5-(3-acetylphenoxy)-5-(4-fluorophenyl)pentyl]piperidin-4-yl]phenyl]-2-methylpropanamide.

What is the SMILES notation for N-[3-[1-[5-(3-acetylphenoxy)-5-(4-fluorophenyl)pentyl]piperidin-4-yl]phenyl]-2-methylpropanamide?

The canonical SMILES for N-[3-[1-[5-(3-acetylphenoxy)-5-(4-fluorophenyl)pentyl]piperidin-4-yl]phenyl]-2-methylpropanamide is CC(=O)c1cccc(OC(CCCCN2CCC(c3cccc(NC(=O)C(C)C)c3)CC2)c2ccc(F)cc2)c1.

What is the InChIKey of N-[3-[1-[5-(3-acetylphenoxy)-5-(4-fluorophenyl)pentyl]piperidin-4-yl]phenyl]-2-methylpropanamide?

The InChIKey is XNWULANTGPWWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41FN2O3/c1-24(2)34(39)36-31-10-6-9-29(22-31)26-17-20-37(21-18-26)19-5-4-12-33(27-13-15-30(35)16-14-27)40-32-11-7-8-28(23-32)25(3)38/h6-11,13-16,22-24,26,33H,4-5,12,17-21H2,1-3H3,(H,36,39).

What are the key properties of N-[3-[1-[5-(3-acetylphenoxy)-5-(4-fluorophenyl)pentyl]piperidin-4-yl]phenyl]-2-methylpropanamide?

N-[3-[1-[5-(3-acetylphenoxy)-5-(4-fluorophenyl)pentyl]piperidin-4-yl]phenyl]-2-methylpropanamide has a molecular weight of 544.71 g/mol, XLogP of 7.79, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[5-(3-acetylphenoxy)-5-(4-fluorophenyl)pentyl]piperidin-4-yl]phenyl]-2-methylpropanamide is sourced from PubChem (CID 22048891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).