N-benzyl-2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-3-yl]-N-methylacetamide

C29H35ClN4O3 — CID 124985555

About N-benzyl-2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-3-yl]-N-methylacetamide

N-benzyl-2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-3-yl]-N-methylacetamide (PubChem CID 124985555) has the molecular formula C29H35ClN4O3 and a molecular weight of 523.08 g/mol. Its IUPAC name is N-benzyl-2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-3-yl]-N-methylacetamide.

Molecular Properties

• Compound Name: N-benzyl-2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-3-yl]-N-methylacetamide
• PubChem CID: 124985555
• Molecular Formula: C29H35ClN4O3
• Molecular Weight: 523.08 g/mol
• Exact Mass: 522.24
• IUPAC Name: N-benzyl-2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-3-yl]-N-methylacetamide
• SMILES: Cc1cc(C)n(CC(=O)N2CCC[C@@](COc3cccc(Cl)c3)(CC(=O)N(C)Cc3ccccc3)C2)n1
• InChI: InChI=1S/C29H35ClN4O3/c1-22-15-23(2)34(31-22)19-28(36)33-14-8-13-29(20-33,21-37-26-12-7-11-25(30)16-26)17-27(35)32(3)18-24-9-5-4-6-10-24/h4-7,9-12,15-16H,8,13-14,17-21H2,1-3H3/t29-/m1/s1
• InChIKey: NSOJDBMUQUWMPE-GDLZYMKVSA-N
• XLogP: 4.89
• TPSA: 67.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.08
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-3-yl]-N-methylacetamide?

The IUPAC name of N-benzyl-2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-3-yl]-N-methylacetamide (CID 124985555) is N-benzyl-2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-3-yl]-N-methylacetamide.

What is the SMILES notation for N-benzyl-2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-3-yl]-N-methylacetamide?

The canonical SMILES for N-benzyl-2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-3-yl]-N-methylacetamide is Cc1cc(C)n(CC(=O)N2CCC[C@@](COc3cccc(Cl)c3)(CC(=O)N(C)Cc3ccccc3)C2)n1.

What is the InChIKey of N-benzyl-2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-3-yl]-N-methylacetamide?

The InChIKey is NSOJDBMUQUWMPE-GDLZYMKVSA-N. The full InChI is InChI=1S/C29H35ClN4O3/c1-22-15-23(2)34(31-22)19-28(36)33-14-8-13-29(20-33,21-37-26-12-7-11-25(30)16-26)17-27(35)32(3)18-24-9-5-4-6-10-24/h4-7,9-12,15-16H,8,13-14,17-21H2,1-3H3/t29-/m1/s1.

What are the key properties of N-benzyl-2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-3-yl]-N-methylacetamide?

N-benzyl-2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-3-yl]-N-methylacetamide has a molecular weight of 523.08 g/mol, XLogP of 4.89, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-3-yl]-N-methylacetamide is sourced from PubChem (CID 124985555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).