1-[4-[[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]piperazin-1-yl]-2-phenylethanone

C34H40ClFN4O3 — CID 22264622

About 1-[4-[[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]piperazin-1-yl]-2-phenylethanone

1-[4-[[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]piperazin-1-yl]-2-phenylethanone (PubChem CID 22264622) has the molecular formula C34H40ClFN4O3 and a molecular weight of 607.17 g/mol. Its IUPAC name is 1-[4-[[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]piperazin-1-yl]-2-phenylethanone.

Molecular Properties

• Compound Name: 1-[4-[[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]piperazin-1-yl]-2-phenylethanone
• PubChem CID: 22264622
• Molecular Formula: C34H40ClFN4O3
• Molecular Weight: 607.17 g/mol
• Exact Mass: 606.28
• IUPAC Name: 1-[4-[[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]piperazin-1-yl]-2-phenylethanone
• SMILES: CC1CN(C(=O)COc2ccc(Cl)cc2CN2CCN(C(=O)Cc3ccccc3)CC2)C(C)CN1Cc1ccc(F)cc1
• InChI: InChI=1S/C34H40ClFN4O3/c1-25-21-40(26(2)20-39(25)22-28-8-11-31(36)12-9-28)34(42)24-43-32-13-10-30(35)19-29(32)23-37-14-16-38(17-15-37)33(41)18-27-6-4-3-5-7-27/h3-13,19,25-26H,14-18,20-24H2,1-2H3
• InChIKey: MDNYDCUJOSHMFV-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 56.33 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.17
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]piperazin-1-yl]-2-phenylethanone?

The IUPAC name of 1-[4-[[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]piperazin-1-yl]-2-phenylethanone (CID 22264622) is 1-[4-[[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]piperazin-1-yl]-2-phenylethanone.

What is the SMILES notation for 1-[4-[[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]piperazin-1-yl]-2-phenylethanone?

The canonical SMILES for 1-[4-[[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]piperazin-1-yl]-2-phenylethanone is CC1CN(C(=O)COc2ccc(Cl)cc2CN2CCN(C(=O)Cc3ccccc3)CC2)C(C)CN1Cc1ccc(F)cc1.

What is the InChIKey of 1-[4-[[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]piperazin-1-yl]-2-phenylethanone?

The InChIKey is MDNYDCUJOSHMFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40ClFN4O3/c1-25-21-40(26(2)20-39(25)22-28-8-11-31(36)12-9-28)34(42)24-43-32-13-10-30(35)19-29(32)23-37-14-16-38(17-15-37)33(41)18-27-6-4-3-5-7-27/h3-13,19,25-26H,14-18,20-24H2,1-2H3.

What are the key properties of 1-[4-[[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]piperazin-1-yl]-2-phenylethanone?

1-[4-[[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]piperazin-1-yl]-2-phenylethanone has a molecular weight of 607.17 g/mol, XLogP of 4.87, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]piperazin-1-yl]-2-phenylethanone is sourced from PubChem (CID 22264622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).