N-benzyl-2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-[3-(1-methylpyrazol-4-yl)propanoyl]piperidin-3-yl]-N-methylacetamide

C29H35ClN4O3 — CID 124993954

About N-benzyl-2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-[3-(1-methylpyrazol-4-yl)propanoyl]piperidin-3-yl]-N-methylacetamide

N-benzyl-2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-[3-(1-methylpyrazol-4-yl)propanoyl]piperidin-3-yl]-N-methylacetamide (PubChem CID 124993954) has the molecular formula C29H35ClN4O3 and a molecular weight of 523.08 g/mol. Its IUPAC name is N-benzyl-2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-[3-(1-methylpyrazol-4-yl)propanoyl]piperidin-3-yl]-N-methylacetamide.

Molecular Properties

• Compound Name: N-benzyl-2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-[3-(1-methylpyrazol-4-yl)propanoyl]piperidin-3-yl]-N-methylacetamide
• PubChem CID: 124993954
• Molecular Formula: C29H35ClN4O3
• Molecular Weight: 523.08 g/mol
• Exact Mass: 522.24
• IUPAC Name: N-benzyl-2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-[3-(1-methylpyrazol-4-yl)propanoyl]piperidin-3-yl]-N-methylacetamide
• SMILES: CN(Cc1ccccc1)C(=O)C[C@@]1(COc2cccc(Cl)c2)CCCN(C(=O)CCc2cnn(C)c2)C1
• InChI: InChI=1S/C29H35ClN4O3/c1-32(19-23-8-4-3-5-9-23)28(36)17-29(22-37-26-11-6-10-25(30)16-26)14-7-15-34(21-29)27(35)13-12-24-18-31-33(2)20-24/h3-6,8-11,16,18,20H,7,12-15,17,19,21-22H2,1-2H3/t29-/m0/s1
• InChIKey: QBMCAACAQYPQRQ-LJAQVGFWSA-N
• XLogP: 4.74
• TPSA: 67.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.08
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-benzyl-2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-[3-(1-methylpyrazol-4-yl)propanoyl]piperidin-3-yl]-N-methylacetamide (CID 124993954) is N-benzyl-2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-[3-(1-methylpyrazol-4-yl)propanoyl]piperidin-3-yl]-N-methylacetamide.

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

The canonical SMILES for N-benzyl-2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-[3-(1-methylpyrazol-4-yl)propanoyl]piperidin-3-yl]-N-methylacetamide is CN(Cc1ccccc1)C(=O)C[C@@]1(COc2cccc(Cl)c2)CCCN(C(=O)CCc2cnn(C)c2)C1.

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

The InChIKey is QBMCAACAQYPQRQ-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H35ClN4O3/c1-32(19-23-8-4-3-5-9-23)28(36)17-29(22-37-26-11-6-10-25(30)16-26)14-7-15-34(21-29)27(35)13-12-24-18-31-33(2)20-24/h3-6,8-11,16,18,20H,7,12-15,17,19,21-22H2,1-2H3/t29-/m0/s1.

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

N-benzyl-2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-[3-(1-methylpyrazol-4-yl)propanoyl]piperidin-3-yl]-N-methylacetamide has a molecular weight of 523.08 g/mol, XLogP of 4.74, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-[3-(1-methylpyrazol-4-yl)propanoyl]piperidin-3-yl]-N-methylacetamide is sourced from PubChem (CID 124993954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).