2-(3-phenylpropylsulfonyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone

C22H25F3N2O3S — CID 55687956

IUPAC2-(3-phenylpropylsulfonyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
SMILESO=C(CS(=O)(=O)CCCc1ccccc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H25F3N2O3S/c23-22(24,25)19-9-4-10-20(16-19)26-11-13-27(14-12-26)21(28)17-31(29,30)15-5-8-18-6-2-1-3-7-18/h1-4,6-7,9-10,16H,5,8,11-15,17H2
InChIKeyTYDMHXDQAKGYSW-UHFFFAOYSA-N
MW454.51 g/mol
LogP3.40
Rot. Bonds7

About 2-(3-phenylpropylsulfonyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone

2-(3-phenylpropylsulfonyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone (PubChem CID 55687956) has the molecular formula C22H25F3N2O3S and a molecular weight of 454.51 g/mol. Its IUPAC name is 2-(3-phenylpropylsulfonyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-phenylpropylsulfonyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
PubChem CID55687956
Molecular FormulaC22H25F3N2O3S
Molecular Weight454.51 g/mol
Exact Mass454.15
IUPAC Name2-(3-phenylpropylsulfonyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
SMILESO=C(CS(=O)(=O)CCCc1ccccc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H25F3N2O3S/c23-22(24,25)19-9-4-10-20(16-19)26-11-13-27(14-12-26)21(28)17-31(29,30)15-5-8-18-6-2-1-3-7-18/h1-4,6-7,9-10,16H,5,8,11-15,17H2
InChIKeyTYDMHXDQAKGYSW-UHFFFAOYSA-N
XLogP3.40
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-benzylsulfanyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 4177185
4-phenyl-N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylethyl]butanamide
CID 41349663
1-[4-(2-phenylethyl)piperazin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone
CID 55687164
2-phenoxy-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 3554555
4-chloro-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 5222838
3-phenyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 78769873
1-(2-phenylethyl)-4-[3-(trifluoromethyl)phenyl]piperazine;hydrochloride
CID 76852194
3-amino-3-phenyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one;dihydrochloride
CID 119952649
1,3-dimethyl-5-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]sulfonylbenzimidazol-2-one
CID 50784546
4-[[N-(2-phenylethyl)-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid
CID 46347784
3-(1H-indol-3-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 4807104
2-phenyl-1-[4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
CID 23113295

Frequently Asked Questions

What is the IUPAC name of 2-(3-phenylpropylsulfonyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(3-phenylpropylsulfonyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone (CID 55687956) is 2-(3-phenylpropylsulfonyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(3-phenylpropylsulfonyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(3-phenylpropylsulfonyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone is O=C(CS(=O)(=O)CCCc1ccccc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 2-(3-phenylpropylsulfonyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
The InChIKey is TYDMHXDQAKGYSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N2O3S/c23-22(24,25)19-9-4-10-20(16-19)26-11-13-27(14-12-26)21(28)17-31(29,30)15-5-8-18-6-2-1-3-7-18/h1-4,6-7,9-10,16H,5,8,11-15,17H2.
What are the key properties of 2-(3-phenylpropylsulfonyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
2-(3-phenylpropylsulfonyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone has a molecular weight of 454.51 g/mol, XLogP of 3.40, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenylpropylsulfonyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 55687956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).