N-benzyl-2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[(5-fluoro-2-methylphenyl)methyl]piperidin-3-yl]-N-methylacetamide

C31H36ClFN2O2 — CID 110082003

About N-benzyl-2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[(5-fluoro-2-methylphenyl)methyl]piperidin-3-yl]-N-methylacetamide

N-benzyl-2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[(5-fluoro-2-methylphenyl)methyl]piperidin-3-yl]-N-methylacetamide (PubChem CID 110082003) has the molecular formula C31H36ClFN2O2 and a molecular weight of 523.09 g/mol. Its IUPAC name is N-benzyl-2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[(5-fluoro-2-methylphenyl)methyl]piperidin-3-yl]-N-methylacetamide.

Molecular Properties

• Compound Name: N-benzyl-2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[(5-fluoro-2-methylphenyl)methyl]piperidin-3-yl]-N-methylacetamide
• PubChem CID: 110082003
• Molecular Formula: C31H36ClFN2O2
• Molecular Weight: 523.09 g/mol
• Exact Mass: 522.24
• IUPAC Name: N-benzyl-2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[(5-fluoro-2-methylphenyl)methyl]piperidin-3-yl]-N-methylacetamide
• SMILES: Cc1cc(OCC2(CC(=O)N(C)Cc3ccccc3)CCCN(Cc3cc(F)ccc3C)C2)ccc1Cl
• InChI: InChI=1S/C31H36ClFN2O2/c1-23-10-11-27(33)17-26(23)20-35-15-7-14-31(21-35,22-37-28-12-13-29(32)24(2)16-28)18-30(36)34(3)19-25-8-5-4-6-9-25/h4-6,8-13,16-17H,7,14-15,18-22H2,1-3H3
• InChIKey: OTAVQGLIZVNMFK-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 32.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.09
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[(5-fluoro-2-methylphenyl)methyl]piperidin-3-yl]-N-methylacetamide?

The IUPAC name of N-benzyl-2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[(5-fluoro-2-methylphenyl)methyl]piperidin-3-yl]-N-methylacetamide (CID 110082003) is N-benzyl-2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[(5-fluoro-2-methylphenyl)methyl]piperidin-3-yl]-N-methylacetamide.

What is the SMILES notation for N-benzyl-2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[(5-fluoro-2-methylphenyl)methyl]piperidin-3-yl]-N-methylacetamide?

The canonical SMILES for N-benzyl-2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[(5-fluoro-2-methylphenyl)methyl]piperidin-3-yl]-N-methylacetamide is Cc1cc(OCC2(CC(=O)N(C)Cc3ccccc3)CCCN(Cc3cc(F)ccc3C)C2)ccc1Cl.

What is the InChIKey of N-benzyl-2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[(5-fluoro-2-methylphenyl)methyl]piperidin-3-yl]-N-methylacetamide?

The InChIKey is OTAVQGLIZVNMFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClFN2O2/c1-23-10-11-27(33)17-26(23)20-35-15-7-14-31(21-35,22-37-28-12-13-29(32)24(2)16-28)18-30(36)34(3)19-25-8-5-4-6-9-25/h4-6,8-13,16-17H,7,14-15,18-22H2,1-3H3.

What are the key properties of N-benzyl-2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[(5-fluoro-2-methylphenyl)methyl]piperidin-3-yl]-N-methylacetamide?

N-benzyl-2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[(5-fluoro-2-methylphenyl)methyl]piperidin-3-yl]-N-methylacetamide has a molecular weight of 523.09 g/mol, XLogP of 6.81, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[(5-fluoro-2-methylphenyl)methyl]piperidin-3-yl]-N-methylacetamide is sourced from PubChem (CID 110082003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).