2-[1-[4-[2-[2-(4-chlorophenyl)phenyl]-2-oxoethyl]phenyl]piperidin-4-yl]-N,2-diphenylacetamide

C39H35ClN2O2 — CID 58495987

About 2-[1-[4-[2-[2-(4-chlorophenyl)phenyl]-2-oxoethyl]phenyl]piperidin-4-yl]-N,2-diphenylacetamide

2-[1-[4-[2-[2-(4-chlorophenyl)phenyl]-2-oxoethyl]phenyl]piperidin-4-yl]-N,2-diphenylacetamide (PubChem CID 58495987) has the molecular formula C39H35ClN2O2 and a molecular weight of 599.17 g/mol. Its IUPAC name is 2-[1-[4-[2-[2-(4-chlorophenyl)phenyl]-2-oxoethyl]phenyl]piperidin-4-yl]-N,2-diphenylacetamide.

Molecular Properties

• Compound Name: 2-[1-[4-[2-[2-(4-chlorophenyl)phenyl]-2-oxoethyl]phenyl]piperidin-4-yl]-N,2-diphenylacetamide
• PubChem CID: 58495987
• Molecular Formula: C39H35ClN2O2
• Molecular Weight: 599.17 g/mol
• Exact Mass: 598.24
• IUPAC Name: 2-[1-[4-[2-[2-(4-chlorophenyl)phenyl]-2-oxoethyl]phenyl]piperidin-4-yl]-N,2-diphenylacetamide
• SMILES: O=C(Cc1ccc(N2CCC(C(C(=O)Nc3ccccc3)c3ccccc3)CC2)cc1)c1ccccc1-c1ccc(Cl)cc1
• InChI: InChI=1S/C39H35ClN2O2/c40-32-19-17-29(18-20-32)35-13-7-8-14-36(35)37(43)27-28-15-21-34(22-16-28)42-25-23-31(24-26-42)38(30-9-3-1-4-10-30)39(44)41-33-11-5-2-6-12-33/h1-22,31,38H,23-27H2,(H,41,44)
• InChIKey: ALUXMLLVXQJHLZ-UHFFFAOYSA-N
• XLogP: 9.07
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.17
LogP ≤ 5	9.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[2-[2-(4-chlorophenyl)phenyl]-2-oxoethyl]phenyl]piperidin-4-yl]-N,2-diphenylacetamide?

The IUPAC name of 2-[1-[4-[2-[2-(4-chlorophenyl)phenyl]-2-oxoethyl]phenyl]piperidin-4-yl]-N,2-diphenylacetamide (CID 58495987) is 2-[1-[4-[2-[2-(4-chlorophenyl)phenyl]-2-oxoethyl]phenyl]piperidin-4-yl]-N,2-diphenylacetamide.

What is the SMILES notation for 2-[1-[4-[2-[2-(4-chlorophenyl)phenyl]-2-oxoethyl]phenyl]piperidin-4-yl]-N,2-diphenylacetamide?

The canonical SMILES for 2-[1-[4-[2-[2-(4-chlorophenyl)phenyl]-2-oxoethyl]phenyl]piperidin-4-yl]-N,2-diphenylacetamide is O=C(Cc1ccc(N2CCC(C(C(=O)Nc3ccccc3)c3ccccc3)CC2)cc1)c1ccccc1-c1ccc(Cl)cc1.

What is the InChIKey of 2-[1-[4-[2-[2-(4-chlorophenyl)phenyl]-2-oxoethyl]phenyl]piperidin-4-yl]-N,2-diphenylacetamide?

The InChIKey is ALUXMLLVXQJHLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35ClN2O2/c40-32-19-17-29(18-20-32)35-13-7-8-14-36(35)37(43)27-28-15-21-34(22-16-28)42-25-23-31(24-26-42)38(30-9-3-1-4-10-30)39(44)41-33-11-5-2-6-12-33/h1-22,31,38H,23-27H2,(H,41,44).

What are the key properties of 2-[1-[4-[2-[2-(4-chlorophenyl)phenyl]-2-oxoethyl]phenyl]piperidin-4-yl]-N,2-diphenylacetamide?

2-[1-[4-[2-[2-(4-chlorophenyl)phenyl]-2-oxoethyl]phenyl]piperidin-4-yl]-N,2-diphenylacetamide has a molecular weight of 599.17 g/mol, XLogP of 9.07, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[4-[2-[2-(4-chlorophenyl)phenyl]-2-oxoethyl]phenyl]piperidin-4-yl]-N,2-diphenylacetamide is sourced from PubChem (CID 58495987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).