2-(3-methoxyphenyl)-1-[4-[2-(trifluoromethylsulfanyl)acetyl]piperazin-1-yl]ethanone

C16H19F3N2O3S — CID 48868130

IUPAC2-(3-methoxyphenyl)-1-[4-[2-(trifluoromethylsulfanyl)acetyl]piperazin-1-yl]ethanone
SMILESCOc1cccc(CC(=O)N2CCN(C(=O)CSC(F)(F)F)CC2)c1
InChIInChI=1S/C16H19F3N2O3S/c1-24-13-4-2-3-12(9-13)10-14(22)20-5-7-21(8-6-20)15(23)11-25-16(17,18)19/h2-4,9H,5-8,10-11H2,1H3
InChIKeyRMPNJMYHRURSCI-UHFFFAOYSA-N
MW376.40 g/mol
LogP2.16
Rot. Bonds5

About 2-(3-methoxyphenyl)-1-[4-[2-(trifluoromethylsulfanyl)acetyl]piperazin-1-yl]ethanone

2-(3-methoxyphenyl)-1-[4-[2-(trifluoromethylsulfanyl)acetyl]piperazin-1-yl]ethanone (PubChem CID 48868130) has the molecular formula C16H19F3N2O3S and a molecular weight of 376.40 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)-1-[4-[2-(trifluoromethylsulfanyl)acetyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-methoxyphenyl)-1-[4-[2-(trifluoromethylsulfanyl)acetyl]piperazin-1-yl]ethanone
PubChem CID48868130
Molecular FormulaC16H19F3N2O3S
Molecular Weight376.40 g/mol
Exact Mass376.11
IUPAC Name2-(3-methoxyphenyl)-1-[4-[2-(trifluoromethylsulfanyl)acetyl]piperazin-1-yl]ethanone
SMILESCOc1cccc(CC(=O)N2CCN(C(=O)CSC(F)(F)F)CC2)c1
InChIInChI=1S/C16H19F3N2O3S/c1-24-13-4-2-3-12(9-13)10-14(22)20-5-7-21(8-6-20)15(23)11-25-16(17,18)19/h2-4,9H,5-8,10-11H2,1H3
InChIKeyRMPNJMYHRURSCI-UHFFFAOYSA-N
XLogP2.16
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.40
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 48868563
1-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 110817966
1-[4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 60591755
2-(3-methoxyphenyl)-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone
CID 9372538
N-tert-butyl-4-[2-(3-methoxyphenyl)acetyl]piperazine-1-carboxamide
CID 110811014
2-(3-methoxyphenyl)-1-[4-[2-(methylamino)acetyl]piperazin-1-yl]ethanone;hydrochloride
CID 119754913
1-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 38388248
4-amino-1-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]butan-1-one;hydrochloride
CID 119306920
1-[4-(2-hydroxybenzoyl)piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 55851491
1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 38910909
2-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]acetonitrile
CID 47439819
1-[4-(1-aminocyclopentanecarbonyl)piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 119306909

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyphenyl)-1-[4-[2-(trifluoromethylsulfanyl)acetyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(3-methoxyphenyl)-1-[4-[2-(trifluoromethylsulfanyl)acetyl]piperazin-1-yl]ethanone (CID 48868130) is 2-(3-methoxyphenyl)-1-[4-[2-(trifluoromethylsulfanyl)acetyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(3-methoxyphenyl)-1-[4-[2-(trifluoromethylsulfanyl)acetyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(3-methoxyphenyl)-1-[4-[2-(trifluoromethylsulfanyl)acetyl]piperazin-1-yl]ethanone is COc1cccc(CC(=O)N2CCN(C(=O)CSC(F)(F)F)CC2)c1.
What is the InChIKey of 2-(3-methoxyphenyl)-1-[4-[2-(trifluoromethylsulfanyl)acetyl]piperazin-1-yl]ethanone?
The InChIKey is RMPNJMYHRURSCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2O3S/c1-24-13-4-2-3-12(9-13)10-14(22)20-5-7-21(8-6-20)15(23)11-25-16(17,18)19/h2-4,9H,5-8,10-11H2,1H3.
What are the key properties of 2-(3-methoxyphenyl)-1-[4-[2-(trifluoromethylsulfanyl)acetyl]piperazin-1-yl]ethanone?
2-(3-methoxyphenyl)-1-[4-[2-(trifluoromethylsulfanyl)acetyl]piperazin-1-yl]ethanone has a molecular weight of 376.40 g/mol, XLogP of 2.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyphenyl)-1-[4-[2-(trifluoromethylsulfanyl)acetyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 48868130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).