1-(4-ethoxyphenoxy)-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-2-ol

C22H27F3N2O5S — CID 4796481

IUPAC1-(4-ethoxyphenoxy)-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-2-ol
SMILESCCOc1ccc(OCC(O)CN2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C22H27F3N2O5S/c1-2-31-19-6-8-20(9-7-19)32-16-18(28)15-26-10-12-27(13-11-26)33(29,30)21-5-3-4-17(14-21)22(23,24)25/h3-9,14,18,28H,2,10-13,15-16H2,1H3
InChIKeyAHIYMPGZJSXZKW-UHFFFAOYSA-N
MW488.53 g/mol
LogP2.85
Rot. Bonds9

About 1-(4-ethoxyphenoxy)-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-2-ol

1-(4-ethoxyphenoxy)-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-2-ol (PubChem CID 4796481) has the molecular formula C22H27F3N2O5S and a molecular weight of 488.53 g/mol. Its IUPAC name is 1-(4-ethoxyphenoxy)-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-(4-ethoxyphenoxy)-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-2-ol
PubChem CID4796481
Molecular FormulaC22H27F3N2O5S
Molecular Weight488.53 g/mol
Exact Mass488.16
IUPAC Name1-(4-ethoxyphenoxy)-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-2-ol
SMILESCCOc1ccc(OCC(O)CN2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C22H27F3N2O5S/c1-2-31-19-6-8-20(9-7-19)32-16-18(28)15-26-10-12-27(13-11-26)33(29,30)21-5-3-4-17(14-21)22(23,24)25/h3-9,14,18,28H,2,10-13,15-16H2,1H3
InChIKeyAHIYMPGZJSXZKW-UHFFFAOYSA-N
XLogP2.85
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.53
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(3-Fluorophenyl)sulfonylpiperazin-1-yl]-3-[(2-methoxyphenyl)methoxy]propan-2-ol
CID 4847261
1-(2-Fluorophenoxy)-3-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-2-ol;oxalic acid
CID 16249147
1-[4-(2,6-Difluorophenyl)sulfonylpiperazin-1-yl]-3-[(3,4-dimethoxyphenyl)methoxy]propan-2-ol
CID 16250654
1-[4-(2,4-Dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3-methylphenoxy)propan-2-ol
CID 16250656
1-[2-(4-Methoxyphenoxy)ethyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 16284611
1-[4-(2,5-Dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-phenoxypropan-2-ol
CID 16319787
4-[3-[4-(2,5-Dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-hydroxypropoxy]benzonitrile
CID 16319788
1-[4-[4-Chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-(2-fluorophenoxy)propan-2-ol
CID 4846783
1-(2-Phenoxyethyl)-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 9301133
1-(4-Ethoxyphenoxy)-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-2-ol;oxalic acid
CID 16248371
1-[4-(4-Methylphenyl)sulfonylpiperazin-1-yl]-3-phenoxypropan-2-ol
CID 5005468
N-[2-[[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]amino]ethyl]-2-(trifluoromethyl)benzenesulfonamide
CID 178298026

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenoxy)-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-2-ol?
The IUPAC name of 1-(4-ethoxyphenoxy)-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-2-ol (CID 4796481) is 1-(4-ethoxyphenoxy)-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-2-ol.
What is the SMILES notation for 1-(4-ethoxyphenoxy)-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-2-ol?
The canonical SMILES for 1-(4-ethoxyphenoxy)-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-2-ol is CCOc1ccc(OCC(O)CN2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)cc1.
What is the InChIKey of 1-(4-ethoxyphenoxy)-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-2-ol?
The InChIKey is AHIYMPGZJSXZKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N2O5S/c1-2-31-19-6-8-20(9-7-19)32-16-18(28)15-26-10-12-27(13-11-26)33(29,30)21-5-3-4-17(14-21)22(23,24)25/h3-9,14,18,28H,2,10-13,15-16H2,1H3.
What are the key properties of 1-(4-ethoxyphenoxy)-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-2-ol?
1-(4-ethoxyphenoxy)-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-2-ol has a molecular weight of 488.53 g/mol, XLogP of 2.85, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenoxy)-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-2-ol is sourced from PubChem (CID 4796481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).