N-[(4-fluorophenyl)methyl]-N-[1-[3-[3-(hydroxymethyl)piperidin-1-yl]propyl]piperidin-4-yl]-2-[4-(2-methylpropoxy)phenyl]acetamide;oxalic acid

C37H52FN3O11 — CID 10078656

About N-[(4-fluorophenyl)methyl]-N-[1-[3-[3-(hydroxymethyl)piperidin-1-yl]propyl]piperidin-4-yl]-2-[4-(2-methylpropoxy)phenyl]acetamide;oxalic acid

N-[(4-fluorophenyl)methyl]-N-[1-[3-[3-(hydroxymethyl)piperidin-1-yl]propyl]piperidin-4-yl]-2-[4-(2-methylpropoxy)phenyl]acetamide;oxalic acid (PubChem CID 10078656) has the molecular formula C37H52FN3O11 and a molecular weight of 733.83 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-N-[1-[3-[3-(hydroxymethyl)piperidin-1-yl]propyl]piperidin-4-yl]-2-[4-(2-methylpropoxy)phenyl]acetamide;oxalic acid.

Molecular Properties

• Compound Name: N-[(4-fluorophenyl)methyl]-N-[1-[3-[3-(hydroxymethyl)piperidin-1-yl]propyl]piperidin-4-yl]-2-[4-(2-methylpropoxy)phenyl]acetamide;oxalic acid
• PubChem CID: 10078656
• Molecular Formula: C37H52FN3O11
• Molecular Weight: 733.83 g/mol
• Exact Mass: 733.36
• IUPAC Name: N-[(4-fluorophenyl)methyl]-N-[1-[3-[3-(hydroxymethyl)piperidin-1-yl]propyl]piperidin-4-yl]-2-[4-(2-methylpropoxy)phenyl]acetamide;oxalic acid
• SMILES: CC(C)COc1ccc(CC(=O)N(Cc2ccc(F)cc2)C2CCN(CCCN3CCCC(CO)C3)CC2)cc1.O=C(O)C(=O)O.O=C(O)C(=O)O
• InChI: InChI=1S/C33H48FN3O3.2C2H2O4/c1-26(2)25-40-32-12-8-27(9-13-32)21-33(39)37(23-28-6-10-30(34)11-7-28)31-14-19-35(20-15-31)17-4-18-36-16-3-5-29(22-36)24-38;2*3-1(4)2(5)6/h6-13,26,29,31,38H,3-5,14-25H2,1-2H3;2*(H,3,4)(H,5,6)
• InChIKey: BFQVTWUMJREMGT-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 205.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	733.83
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-N-[1-[3-[3-(hydroxymethyl)piperidin-1-yl]propyl]piperidin-4-yl]-2-[4-(2-methylpropoxy)phenyl]acetamide;oxalic acid?

The IUPAC name of N-[(4-fluorophenyl)methyl]-N-[1-[3-[3-(hydroxymethyl)piperidin-1-yl]propyl]piperidin-4-yl]-2-[4-(2-methylpropoxy)phenyl]acetamide;oxalic acid (CID 10078656) is N-[(4-fluorophenyl)methyl]-N-[1-[3-[3-(hydroxymethyl)piperidin-1-yl]propyl]piperidin-4-yl]-2-[4-(2-methylpropoxy)phenyl]acetamide;oxalic acid.

What is the SMILES notation for N-[(4-fluorophenyl)methyl]-N-[1-[3-[3-(hydroxymethyl)piperidin-1-yl]propyl]piperidin-4-yl]-2-[4-(2-methylpropoxy)phenyl]acetamide;oxalic acid?

The canonical SMILES for N-[(4-fluorophenyl)methyl]-N-[1-[3-[3-(hydroxymethyl)piperidin-1-yl]propyl]piperidin-4-yl]-2-[4-(2-methylpropoxy)phenyl]acetamide;oxalic acid is CC(C)COc1ccc(CC(=O)N(Cc2ccc(F)cc2)C2CCN(CCCN3CCCC(CO)C3)CC2)cc1.O=C(O)C(=O)O.O=C(O)C(=O)O.

What is the InChIKey of N-[(4-fluorophenyl)methyl]-N-[1-[3-[3-(hydroxymethyl)piperidin-1-yl]propyl]piperidin-4-yl]-2-[4-(2-methylpropoxy)phenyl]acetamide;oxalic acid?

The InChIKey is BFQVTWUMJREMGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48FN3O3.2C2H2O4/c1-26(2)25-40-32-12-8-27(9-13-32)21-33(39)37(23-28-6-10-30(34)11-7-28)31-14-19-35(20-15-31)17-4-18-36-16-3-5-29(22-36)24-38;2*3-1(4)2(5)6/h6-13,26,29,31,38H,3-5,14-25H2,1-2H3;2*(H,3,4)(H,5,6).

What are the key properties of N-[(4-fluorophenyl)methyl]-N-[1-[3-[3-(hydroxymethyl)piperidin-1-yl]propyl]piperidin-4-yl]-2-[4-(2-methylpropoxy)phenyl]acetamide;oxalic acid?

N-[(4-fluorophenyl)methyl]-N-[1-[3-[3-(hydroxymethyl)piperidin-1-yl]propyl]piperidin-4-yl]-2-[4-(2-methylpropoxy)phenyl]acetamide;oxalic acid has a molecular weight of 733.83 g/mol, XLogP of 3.30, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-fluorophenyl)methyl]-N-[1-[3-[3-(hydroxymethyl)piperidin-1-yl]propyl]piperidin-4-yl]-2-[4-(2-methylpropoxy)phenyl]acetamide;oxalic acid is sourced from PubChem (CID 10078656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).