N-benzyl-2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-(3-fluoro-4-methylbenzoyl)piperidin-3-yl]-N-methylacetamide

C30H32ClFN2O3 — CID 125010566

About N-benzyl-2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-(3-fluoro-4-methylbenzoyl)piperidin-3-yl]-N-methylacetamide

N-benzyl-2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-(3-fluoro-4-methylbenzoyl)piperidin-3-yl]-N-methylacetamide (PubChem CID 125010566) has the molecular formula C30H32ClFN2O3 and a molecular weight of 523.05 g/mol. Its IUPAC name is N-benzyl-2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-(3-fluoro-4-methylbenzoyl)piperidin-3-yl]-N-methylacetamide.

Molecular Properties

• Compound Name: N-benzyl-2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-(3-fluoro-4-methylbenzoyl)piperidin-3-yl]-N-methylacetamide
• PubChem CID: 125010566
• Molecular Formula: C30H32ClFN2O3
• Molecular Weight: 523.05 g/mol
• Exact Mass: 522.21
• IUPAC Name: N-benzyl-2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-(3-fluoro-4-methylbenzoyl)piperidin-3-yl]-N-methylacetamide
• SMILES: Cc1ccc(C(=O)N2CCC[C@@](COc3cccc(Cl)c3)(CC(=O)N(C)Cc3ccccc3)C2)cc1F
• InChI: InChI=1S/C30H32ClFN2O3/c1-22-12-13-24(16-27(22)32)29(36)34-15-7-14-30(20-34,21-37-26-11-6-10-25(31)17-26)18-28(35)33(2)19-23-8-4-3-5-9-23/h3-6,8-13,16-17H,7,14-15,18-21H2,1-2H3/t30-/m1/s1
• InChIKey: VKGDHPDWLQUGQJ-SSEXGKCCSA-N
• XLogP: 6.14
• TPSA: 49.85 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.05
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of N-benzyl-2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-(3-fluoro-4-methylbenzoyl)piperidin-3-yl]-N-methylacetamide (CID 125010566) is N-benzyl-2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-(3-fluoro-4-methylbenzoyl)piperidin-3-yl]-N-methylacetamide.

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

The canonical SMILES for N-benzyl-2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-(3-fluoro-4-methylbenzoyl)piperidin-3-yl]-N-methylacetamide is Cc1ccc(C(=O)N2CCC[C@@](COc3cccc(Cl)c3)(CC(=O)N(C)Cc3ccccc3)C2)cc1F.

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

The InChIKey is VKGDHPDWLQUGQJ-SSEXGKCCSA-N. The full InChI is InChI=1S/C30H32ClFN2O3/c1-22-12-13-24(16-27(22)32)29(36)34-15-7-14-30(20-34,21-37-26-11-6-10-25(31)17-26)18-28(35)33(2)19-23-8-4-3-5-9-23/h3-6,8-13,16-17H,7,14-15,18-21H2,1-2H3/t30-/m1/s1.

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

N-benzyl-2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-(3-fluoro-4-methylbenzoyl)piperidin-3-yl]-N-methylacetamide has a molecular weight of 523.05 g/mol, XLogP of 6.14, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-(3-fluoro-4-methylbenzoyl)piperidin-3-yl]-N-methylacetamide is sourced from PubChem (CID 125010566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).