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

C29H30ClFN2O3 — CID 110080938

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

N-benzyl-2-[3-[(4-chlorophenoxy)methyl]-1-(3-fluorobenzoyl)piperidin-3-yl]-N-methylacetamide (PubChem CID 110080938) has the molecular formula C29H30ClFN2O3 and a molecular weight of 509.02 g/mol. Its IUPAC name is N-benzyl-2-[3-[(4-chlorophenoxy)methyl]-1-(3-fluorobenzoyl)piperidin-3-yl]-N-methylacetamide.

Molecular Properties

• Compound Name: N-benzyl-2-[3-[(4-chlorophenoxy)methyl]-1-(3-fluorobenzoyl)piperidin-3-yl]-N-methylacetamide
• PubChem CID: 110080938
• Molecular Formula: C29H30ClFN2O3
• Molecular Weight: 509.02 g/mol
• Exact Mass: 508.19
• IUPAC Name: N-benzyl-2-[3-[(4-chlorophenoxy)methyl]-1-(3-fluorobenzoyl)piperidin-3-yl]-N-methylacetamide
• SMILES: CN(Cc1ccccc1)C(=O)CC1(COc2ccc(Cl)cc2)CCCN(C(=O)c2cccc(F)c2)C1
• InChI: InChI=1S/C29H30ClFN2O3/c1-32(19-22-7-3-2-4-8-22)27(34)18-29(21-36-26-13-11-24(30)12-14-26)15-6-16-33(20-29)28(35)23-9-5-10-25(31)17-23/h2-5,7-14,17H,6,15-16,18-21H2,1H3
• InChIKey: IOQGDXHUZYHOEU-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 49.85 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.02
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of N-benzyl-2-[3-[(4-chlorophenoxy)methyl]-1-(3-fluorobenzoyl)piperidin-3-yl]-N-methylacetamide (CID 110080938) is N-benzyl-2-[3-[(4-chlorophenoxy)methyl]-1-(3-fluorobenzoyl)piperidin-3-yl]-N-methylacetamide.

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

The canonical SMILES for N-benzyl-2-[3-[(4-chlorophenoxy)methyl]-1-(3-fluorobenzoyl)piperidin-3-yl]-N-methylacetamide is CN(Cc1ccccc1)C(=O)CC1(COc2ccc(Cl)cc2)CCCN(C(=O)c2cccc(F)c2)C1.

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

The InChIKey is IOQGDXHUZYHOEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClFN2O3/c1-32(19-22-7-3-2-4-8-22)27(34)18-29(21-36-26-13-11-24(30)12-14-26)15-6-16-33(20-29)28(35)23-9-5-10-25(31)17-23/h2-5,7-14,17H,6,15-16,18-21H2,1H3.

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

N-benzyl-2-[3-[(4-chlorophenoxy)methyl]-1-(3-fluorobenzoyl)piperidin-3-yl]-N-methylacetamide has a molecular weight of 509.02 g/mol, XLogP of 5.83, 8 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-chlorophenoxy)methyl]-1-(3-fluorobenzoyl)piperidin-3-yl]-N-methylacetamide is sourced from PubChem (CID 110080938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).