2-[1-[(3-methoxyphenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]ethanol

C22H27F3N2O2 — CID 45228508

IUPAC2-[1-[(3-methoxyphenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]ethanol
SMILESCOc1cccc(CN2CCN(Cc3ccccc3C(F)(F)F)CC2CCO)c1
InChIInChI=1S/C22H27F3N2O2/c1-29-20-7-4-5-17(13-20)14-27-11-10-26(16-19(27)9-12-28)15-18-6-2-3-8-21(18)22(23,24)25/h2-8,13,19,28H,9-12,14-16H2,1H3
InChIKeyULUVJZNPTKQODW-UHFFFAOYSA-N
MW408.46 g/mol
LogP3.78
Rot. Bonds7

About 2-[1-[(3-methoxyphenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]ethanol

2-[1-[(3-methoxyphenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]ethanol (PubChem CID 45228508) has the molecular formula C22H27F3N2O2 and a molecular weight of 408.46 g/mol. Its IUPAC name is 2-[1-[(3-methoxyphenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]ethanol.

Molecular Properties

Compound Name2-[1-[(3-methoxyphenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]ethanol
PubChem CID45228508
Molecular FormulaC22H27F3N2O2
Molecular Weight408.46 g/mol
Exact Mass408.20
IUPAC Name2-[1-[(3-methoxyphenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]ethanol
SMILESCOc1cccc(CN2CCN(Cc3ccccc3C(F)(F)F)CC2CCO)c1
InChIInChI=1S/C22H27F3N2O2/c1-29-20-7-4-5-17(13-20)14-27-11-10-26(16-19(27)9-12-28)15-18-6-2-3-8-21(18)22(23,24)25/h2-8,13,19,28H,9-12,14-16H2,1H3
InChIKeyULUVJZNPTKQODW-UHFFFAOYSA-N
XLogP3.78
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(2-fluorophenyl)methyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 45195244
2-[(2S)-4-(2,2-dimethylpropyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 29151767
2-[(2R)-4-(2,2-dimethylpropyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 51902403
2-ethoxy-6-[[3-(2-hydroxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenol
CID 45228799
2-[(2R)-1-[(3,5-dimethoxyphenyl)methyl]-4-[(2-fluorophenyl)methyl]piperazin-2-yl]ethanol
CID 98587642
2-[(2S)-1-[(3,5-dimethoxyphenyl)methyl]-4-[(2-fluorophenyl)methyl]piperazin-2-yl]ethanol
CID 51634610
2-[4-(isoquinolin-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 45238989
4-[[(3S)-3-(2-hydroxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-2,6-dimethylphenol
CID 29021868
2-[(2R)-4-[(1,3-dimethylpyrazol-4-yl)methyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 51908768
4-[[(3S)-3-(2-hydroxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-2-methoxyphenol
CID 29208692
2-[[4-benzyl-3-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-methoxyphenol
CID 45180634
2-[(2R)-1-[(3-methoxyphenyl)methyl]-4-[(1-methylpyrazol-4-yl)methyl]piperazin-2-yl]ethanol
CID 51902765

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-methoxyphenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]ethanol?
The IUPAC name of 2-[1-[(3-methoxyphenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]ethanol (CID 45228508) is 2-[1-[(3-methoxyphenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]ethanol.
What is the SMILES notation for 2-[1-[(3-methoxyphenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]ethanol?
The canonical SMILES for 2-[1-[(3-methoxyphenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]ethanol is COc1cccc(CN2CCN(Cc3ccccc3C(F)(F)F)CC2CCO)c1.
What is the InChIKey of 2-[1-[(3-methoxyphenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]ethanol?
The InChIKey is ULUVJZNPTKQODW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N2O2/c1-29-20-7-4-5-17(13-20)14-27-11-10-26(16-19(27)9-12-28)15-18-6-2-3-8-21(18)22(23,24)25/h2-8,13,19,28H,9-12,14-16H2,1H3.
What are the key properties of 2-[1-[(3-methoxyphenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]ethanol?
2-[1-[(3-methoxyphenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]ethanol has a molecular weight of 408.46 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-methoxyphenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]ethanol is sourced from PubChem (CID 45228508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).