N-benzyl-2-[3-[(3-chlorophenoxy)methyl]-1-(2-pyrazol-1-ylacetyl)piperidin-3-yl]-N-methylacetamide

C27H31ClN4O3 — CID 110079032

About N-benzyl-2-[3-[(3-chlorophenoxy)methyl]-1-(2-pyrazol-1-ylacetyl)piperidin-3-yl]-N-methylacetamide

N-benzyl-2-[3-[(3-chlorophenoxy)methyl]-1-(2-pyrazol-1-ylacetyl)piperidin-3-yl]-N-methylacetamide (PubChem CID 110079032) has the molecular formula C27H31ClN4O3 and a molecular weight of 495.02 g/mol. Its IUPAC name is N-benzyl-2-[3-[(3-chlorophenoxy)methyl]-1-(2-pyrazol-1-ylacetyl)piperidin-3-yl]-N-methylacetamide.

Molecular Properties

• Compound Name: N-benzyl-2-[3-[(3-chlorophenoxy)methyl]-1-(2-pyrazol-1-ylacetyl)piperidin-3-yl]-N-methylacetamide
• PubChem CID: 110079032
• Molecular Formula: C27H31ClN4O3
• Molecular Weight: 495.02 g/mol
• Exact Mass: 494.21
• IUPAC Name: N-benzyl-2-[3-[(3-chlorophenoxy)methyl]-1-(2-pyrazol-1-ylacetyl)piperidin-3-yl]-N-methylacetamide
• SMILES: CN(Cc1ccccc1)C(=O)CC1(COc2cccc(Cl)c2)CCCN(C(=O)Cn2cccn2)C1
• InChI: InChI=1S/C27H31ClN4O3/c1-30(18-22-8-3-2-4-9-22)25(33)17-27(21-35-24-11-5-10-23(28)16-24)12-6-14-31(20-27)26(34)19-32-15-7-13-29-32/h2-5,7-11,13,15-16H,6,12,14,17-21H2,1H3
• InChIKey: QIKFJDFXJFTXMV-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 67.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.02
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-benzyl-2-[3-[(3-chlorophenoxy)methyl]-1-(2-pyrazol-1-ylacetyl)piperidin-3-yl]-N-methylacetamide (CID 110079032) is N-benzyl-2-[3-[(3-chlorophenoxy)methyl]-1-(2-pyrazol-1-ylacetyl)piperidin-3-yl]-N-methylacetamide.

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

The canonical SMILES for N-benzyl-2-[3-[(3-chlorophenoxy)methyl]-1-(2-pyrazol-1-ylacetyl)piperidin-3-yl]-N-methylacetamide is CN(Cc1ccccc1)C(=O)CC1(COc2cccc(Cl)c2)CCCN(C(=O)Cn2cccn2)C1.

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

The InChIKey is QIKFJDFXJFTXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN4O3/c1-30(18-22-8-3-2-4-9-22)25(33)17-27(21-35-24-11-5-10-23(28)16-24)12-6-14-31(20-27)26(34)19-32-15-7-13-29-32/h2-5,7-11,13,15-16H,6,12,14,17-21H2,1H3.

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

N-benzyl-2-[3-[(3-chlorophenoxy)methyl]-1-(2-pyrazol-1-ylacetyl)piperidin-3-yl]-N-methylacetamide has a molecular weight of 495.02 g/mol, XLogP of 4.27, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[3-[(3-chlorophenoxy)methyl]-1-(2-pyrazol-1-ylacetyl)piperidin-3-yl]-N-methylacetamide is sourced from PubChem (CID 110079032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).