1-[4-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone

C28H30ClFN2O2 — CID 46092378

About 1-[4-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone

1-[4-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone (PubChem CID 46092378) has the molecular formula C28H30ClFN2O2 and a molecular weight of 481.01 g/mol. Its IUPAC name is 1-[4-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone.

Molecular Properties

• Compound Name: 1-[4-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
• PubChem CID: 46092378
• Molecular Formula: C28H30ClFN2O2
• Molecular Weight: 481.01 g/mol
• Exact Mass: 480.20
• IUPAC Name: 1-[4-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
• SMILES: Cc1cccc(COC(CN2CCN(C(=O)Cc3ccc(F)cc3)CC2)c2ccc(Cl)cc2)c1
• InChI: InChI=1S/C28H30ClFN2O2/c1-21-3-2-4-23(17-21)20-34-27(24-7-9-25(29)10-8-24)19-31-13-15-32(16-14-31)28(33)18-22-5-11-26(30)12-6-22/h2-12,17,27H,13-16,18-20H2,1H3
• InChIKey: IVBQCRWLHZIEOH-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 32.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.01
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone?

The IUPAC name of 1-[4-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone (CID 46092378) is 1-[4-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone.

What is the SMILES notation for 1-[4-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone?

The canonical SMILES for 1-[4-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone is Cc1cccc(COC(CN2CCN(C(=O)Cc3ccc(F)cc3)CC2)c2ccc(Cl)cc2)c1.

What is the InChIKey of 1-[4-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone?

The InChIKey is IVBQCRWLHZIEOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClFN2O2/c1-21-3-2-4-23(17-21)20-34-27(24-7-9-25(29)10-8-24)19-31-13-15-32(16-14-31)28(33)18-22-5-11-26(30)12-6-22/h2-12,17,27H,13-16,18-20H2,1H3.

What are the key properties of 1-[4-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone?

1-[4-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone has a molecular weight of 481.01 g/mol, XLogP of 5.43, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone is sourced from PubChem (CID 46092378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).