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

C23H30F2N2O2 — CID 51622379

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

2-[(2R)-1-[(3,4-difluorophenyl)methyl]-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol (PubChem CID 51622379) has the molecular formula C23H30F2N2O2 and a molecular weight of 404.50 g/mol. Its IUPAC name is 2-[(2R)-1-[(3,4-difluorophenyl)methyl]-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol.

Molecular Properties

• Compound Name: 2-[(2R)-1-[(3,4-difluorophenyl)methyl]-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol
• PubChem CID: 51622379
• Molecular Formula: C23H30F2N2O2
• Molecular Weight: 404.50 g/mol
• Exact Mass: 404.23
• IUPAC Name: 2-[(2R)-1-[(3,4-difluorophenyl)methyl]-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol
• SMILES: COc1ccc(CN2CCN(Cc3ccc(F)c(F)c3)[C@H](CCO)C2)c(C)c1C
• InChI: InChI=1S/C23H30F2N2O2/c1-16-17(2)23(29-3)7-5-19(16)14-26-9-10-27(20(15-26)8-11-28)13-18-4-6-21(24)22(25)12-18/h4-7,12,20,28H,8-11,13-15H2,1-3H3/t20-/m1/s1
• InChIKey: IAUOFQLPOPMPBS-HXUWFJFHSA-N
• XLogP: 3.66
• TPSA: 35.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.50
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[(2R)-1-[(3,4-difluorophenyl)methyl]-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol (CID 51622379) is 2-[(2R)-1-[(3,4-difluorophenyl)methyl]-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol.

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

The canonical SMILES for 2-[(2R)-1-[(3,4-difluorophenyl)methyl]-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol is COc1ccc(CN2CCN(Cc3ccc(F)c(F)c3)[C@H](CCO)C2)c(C)c1C.

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

The InChIKey is IAUOFQLPOPMPBS-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H30F2N2O2/c1-16-17(2)23(29-3)7-5-19(16)14-26-9-10-27(20(15-26)8-11-28)13-18-4-6-21(24)22(25)12-18/h4-7,12,20,28H,8-11,13-15H2,1-3H3/t20-/m1/s1.

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

2-[(2R)-1-[(3,4-difluorophenyl)methyl]-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol has a molecular weight of 404.50 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-1-[(3,4-difluorophenyl)methyl]-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol is sourced from PubChem (CID 51622379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).