2-[(2R)-4-[(3,4-difluorophenyl)methyl]-1-[(3,5-dimethoxyphenyl)methyl]piperazin-2-yl]ethanol

C22H28F2N2O3 — CID 98576280

About 2-[(2R)-4-[(3,4-difluorophenyl)methyl]-1-[(3,5-dimethoxyphenyl)methyl]piperazin-2-yl]ethanol

2-[(2R)-4-[(3,4-difluorophenyl)methyl]-1-[(3,5-dimethoxyphenyl)methyl]piperazin-2-yl]ethanol (PubChem CID 98576280) has the molecular formula C22H28F2N2O3 and a molecular weight of 406.47 g/mol. Its IUPAC name is 2-[(2R)-4-[(3,4-difluorophenyl)methyl]-1-[(3,5-dimethoxyphenyl)methyl]piperazin-2-yl]ethanol.

Molecular Properties

• Compound Name: 2-[(2R)-4-[(3,4-difluorophenyl)methyl]-1-[(3,5-dimethoxyphenyl)methyl]piperazin-2-yl]ethanol
• PubChem CID: 98576280
• Molecular Formula: C22H28F2N2O3
• Molecular Weight: 406.47 g/mol
• Exact Mass: 406.21
• IUPAC Name: 2-[(2R)-4-[(3,4-difluorophenyl)methyl]-1-[(3,5-dimethoxyphenyl)methyl]piperazin-2-yl]ethanol
• SMILES: COc1cc(CN2CCN(Cc3ccc(F)c(F)c3)C[C@H]2CCO)cc(OC)c1
• InChI: InChI=1S/C22H28F2N2O3/c1-28-19-9-17(10-20(12-19)29-2)14-26-7-6-25(15-18(26)5-8-27)13-16-3-4-21(23)22(24)11-16/h3-4,9-12,18,27H,5-8,13-15H2,1-2H3/t18-/m1/s1
• InChIKey: BCJXDLDZHGSHCL-GOSISDBHSA-N
• XLogP: 3.05
• TPSA: 45.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.47
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-4-[(3,4-difluorophenyl)methyl]-1-[(3,5-dimethoxyphenyl)methyl]piperazin-2-yl]ethanol?

The IUPAC name of 2-[(2R)-4-[(3,4-difluorophenyl)methyl]-1-[(3,5-dimethoxyphenyl)methyl]piperazin-2-yl]ethanol (CID 98576280) is 2-[(2R)-4-[(3,4-difluorophenyl)methyl]-1-[(3,5-dimethoxyphenyl)methyl]piperazin-2-yl]ethanol.

What is the SMILES notation for 2-[(2R)-4-[(3,4-difluorophenyl)methyl]-1-[(3,5-dimethoxyphenyl)methyl]piperazin-2-yl]ethanol?

The canonical SMILES for 2-[(2R)-4-[(3,4-difluorophenyl)methyl]-1-[(3,5-dimethoxyphenyl)methyl]piperazin-2-yl]ethanol is COc1cc(CN2CCN(Cc3ccc(F)c(F)c3)C[C@H]2CCO)cc(OC)c1.

What is the InChIKey of 2-[(2R)-4-[(3,4-difluorophenyl)methyl]-1-[(3,5-dimethoxyphenyl)methyl]piperazin-2-yl]ethanol?

The InChIKey is BCJXDLDZHGSHCL-GOSISDBHSA-N. The full InChI is InChI=1S/C22H28F2N2O3/c1-28-19-9-17(10-20(12-19)29-2)14-26-7-6-25(15-18(26)5-8-27)13-16-3-4-21(23)22(24)11-16/h3-4,9-12,18,27H,5-8,13-15H2,1-2H3/t18-/m1/s1.

What are the key properties of 2-[(2R)-4-[(3,4-difluorophenyl)methyl]-1-[(3,5-dimethoxyphenyl)methyl]piperazin-2-yl]ethanol?

2-[(2R)-4-[(3,4-difluorophenyl)methyl]-1-[(3,5-dimethoxyphenyl)methyl]piperazin-2-yl]ethanol has a molecular weight of 406.47 g/mol, XLogP of 3.05, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-4-[(3,4-difluorophenyl)methyl]-1-[(3,5-dimethoxyphenyl)methyl]piperazin-2-yl]ethanol is sourced from PubChem (CID 98576280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).