2-(2,5-dimethoxyphenyl)-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone

C22H25F3N2O3 — CID 78806167

IUPAC2-(2,5-dimethoxyphenyl)-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
SMILESCOc1ccc(OC)c(CC(=O)N2CCN(Cc3cccc(C(F)(F)F)c3)CC2)c1
InChIInChI=1S/C22H25F3N2O3/c1-29-19-6-7-20(30-2)17(13-19)14-21(28)27-10-8-26(9-11-27)15-16-4-3-5-18(12-16)22(23,24)25/h3-7,12-13H,8-11,14-15H2,1-2H3
InChIKeyKISVOFHAJWGOPQ-UHFFFAOYSA-N
MW422.45 g/mol
LogP3.61
Rot. Bonds6

About 2-(2,5-dimethoxyphenyl)-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone

2-(2,5-dimethoxyphenyl)-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone (PubChem CID 78806167) has the molecular formula C22H25F3N2O3 and a molecular weight of 422.45 g/mol. Its IUPAC name is 2-(2,5-dimethoxyphenyl)-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,5-dimethoxyphenyl)-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
PubChem CID78806167
Molecular FormulaC22H25F3N2O3
Molecular Weight422.45 g/mol
Exact Mass422.18
IUPAC Name2-(2,5-dimethoxyphenyl)-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
SMILESCOc1ccc(OC)c(CC(=O)N2CCN(Cc3cccc(C(F)(F)F)c3)CC2)c1
InChIInChI=1S/C22H25F3N2O3/c1-29-19-6-7-20(30-2)17(13-19)14-21(28)27-10-8-26(9-11-27)15-16-4-3-5-18(12-16)22(23,24)25/h3-7,12-13H,8-11,14-15H2,1-2H3
InChIKeyKISVOFHAJWGOPQ-UHFFFAOYSA-N
XLogP3.61
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(2,5-dimethoxyphenyl)-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

(E)-3-(4-methoxyphenyl)-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
CID 9021218
(3,5-dimethoxyphenyl)-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 4776915
1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 9452417
[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19329568
3-methoxy-4-[2-oxo-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethoxy]benzonitrile
CID 78824416
1-(4-acetylpiperazin-1-yl)-2-(2,5-dimethoxyphenyl)ethanone
CID 78821506
[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 17463626
2-(2,5-dimethoxyphenyl)-1-pyrrolidin-1-ylethanone
CID 30147939
2-(methylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone;hydrochloride
CID 120703341
2-(2,5-dimethoxyphenyl)-1-piperidin-1-ylethanone
CID 30147943
3-amino-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-1-one
CID 119833273
2,2,2-trifluoro-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 19329601

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethoxyphenyl)-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(2,5-dimethoxyphenyl)-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone (CID 78806167) is 2-(2,5-dimethoxyphenyl)-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2,5-dimethoxyphenyl)-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(2,5-dimethoxyphenyl)-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone is COc1ccc(OC)c(CC(=O)N2CCN(Cc3cccc(C(F)(F)F)c3)CC2)c1.
What is the InChIKey of 2-(2,5-dimethoxyphenyl)-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone?
The InChIKey is KISVOFHAJWGOPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N2O3/c1-29-19-6-7-20(30-2)17(13-19)14-21(28)27-10-8-26(9-11-27)15-16-4-3-5-18(12-16)22(23,24)25/h3-7,12-13H,8-11,14-15H2,1-2H3.
What are the key properties of 2-(2,5-dimethoxyphenyl)-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone?
2-(2,5-dimethoxyphenyl)-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone has a molecular weight of 422.45 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethoxyphenyl)-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 78806167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).