N-benzyl-2-[3-[(3-chlorophenoxy)methyl]-1-[2-(4-fluorophenoxy)acetyl]piperidin-3-yl]-N-methylacetamide

C30H32ClFN2O4 — CID 110079068

About N-benzyl-2-[3-[(3-chlorophenoxy)methyl]-1-[2-(4-fluorophenoxy)acetyl]piperidin-3-yl]-N-methylacetamide

N-benzyl-2-[3-[(3-chlorophenoxy)methyl]-1-[2-(4-fluorophenoxy)acetyl]piperidin-3-yl]-N-methylacetamide (PubChem CID 110079068) has the molecular formula C30H32ClFN2O4 and a molecular weight of 539.05 g/mol. Its IUPAC name is N-benzyl-2-[3-[(3-chlorophenoxy)methyl]-1-[2-(4-fluorophenoxy)acetyl]piperidin-3-yl]-N-methylacetamide.

Molecular Properties

• Compound Name: N-benzyl-2-[3-[(3-chlorophenoxy)methyl]-1-[2-(4-fluorophenoxy)acetyl]piperidin-3-yl]-N-methylacetamide
• PubChem CID: 110079068
• Molecular Formula: C30H32ClFN2O4
• Molecular Weight: 539.05 g/mol
• Exact Mass: 538.20
• IUPAC Name: N-benzyl-2-[3-[(3-chlorophenoxy)methyl]-1-[2-(4-fluorophenoxy)acetyl]piperidin-3-yl]-N-methylacetamide
• SMILES: CN(Cc1ccccc1)C(=O)CC1(COc2cccc(Cl)c2)CCCN(C(=O)COc2ccc(F)cc2)C1
• InChI: InChI=1S/C30H32ClFN2O4/c1-33(19-23-7-3-2-4-8-23)28(35)18-30(22-38-27-10-5-9-24(31)17-27)15-6-16-34(21-30)29(36)20-37-26-13-11-25(32)12-14-26/h2-5,7-14,17H,6,15-16,18-22H2,1H3
• InChIKey: NBWLVLGSFBXJBT-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 59.08 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.05
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[3-[(3-chlorophenoxy)methyl]-1-[2-(4-fluorophenoxy)acetyl]piperidin-3-yl]-N-methylacetamide?

The IUPAC name of N-benzyl-2-[3-[(3-chlorophenoxy)methyl]-1-[2-(4-fluorophenoxy)acetyl]piperidin-3-yl]-N-methylacetamide (CID 110079068) is N-benzyl-2-[3-[(3-chlorophenoxy)methyl]-1-[2-(4-fluorophenoxy)acetyl]piperidin-3-yl]-N-methylacetamide.

What is the SMILES notation for N-benzyl-2-[3-[(3-chlorophenoxy)methyl]-1-[2-(4-fluorophenoxy)acetyl]piperidin-3-yl]-N-methylacetamide?

The canonical SMILES for N-benzyl-2-[3-[(3-chlorophenoxy)methyl]-1-[2-(4-fluorophenoxy)acetyl]piperidin-3-yl]-N-methylacetamide is CN(Cc1ccccc1)C(=O)CC1(COc2cccc(Cl)c2)CCCN(C(=O)COc2ccc(F)cc2)C1.

What is the InChIKey of N-benzyl-2-[3-[(3-chlorophenoxy)methyl]-1-[2-(4-fluorophenoxy)acetyl]piperidin-3-yl]-N-methylacetamide?

The InChIKey is NBWLVLGSFBXJBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClFN2O4/c1-33(19-23-7-3-2-4-8-23)28(35)18-30(22-38-27-10-5-9-24(31)17-27)15-6-16-34(21-30)29(36)20-37-26-13-11-25(32)12-14-26/h2-5,7-14,17H,6,15-16,18-22H2,1H3.

What are the key properties of N-benzyl-2-[3-[(3-chlorophenoxy)methyl]-1-[2-(4-fluorophenoxy)acetyl]piperidin-3-yl]-N-methylacetamide?

N-benzyl-2-[3-[(3-chlorophenoxy)methyl]-1-[2-(4-fluorophenoxy)acetyl]piperidin-3-yl]-N-methylacetamide has a molecular weight of 539.05 g/mol, XLogP of 5.59, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[3-[(3-chlorophenoxy)methyl]-1-[2-(4-fluorophenoxy)acetyl]piperidin-3-yl]-N-methylacetamide is sourced from PubChem (CID 110079068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).