5-[4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methoxy]phenyl]-2,3-dihydro-1-benzothiophene 1,1-dioxide

C22H24F3NO3S — CID 72700527

IUPAC5-[4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methoxy]phenyl]-2,3-dihydro-1-benzothiophene 1,1-dioxide
SMILESO=S1(=O)CCc2cc(-c3ccc(OCC4CCN(CC(F)(F)F)CC4)cc3)ccc21
InChIInChI=1S/C22H24F3NO3S/c23-22(24,25)15-26-10-7-16(8-11-26)14-29-20-4-1-17(2-5-20)18-3-6-21-19(13-18)9-12-30(21,27)28/h1-6,13,16H,7-12,14-15H2
InChIKeyAPWFRRIYDBKUAF-UHFFFAOYSA-N
MW439.50 g/mol
LogP4.34
Rot. Bonds5

About 5-[4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methoxy]phenyl]-2,3-dihydro-1-benzothiophene 1,1-dioxide

5-[4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methoxy]phenyl]-2,3-dihydro-1-benzothiophene 1,1-dioxide (PubChem CID 72700527) has the molecular formula C22H24F3NO3S and a molecular weight of 439.50 g/mol. Its IUPAC name is 5-[4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methoxy]phenyl]-2,3-dihydro-1-benzothiophene 1,1-dioxide.

Molecular Properties

Compound Name5-[4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methoxy]phenyl]-2,3-dihydro-1-benzothiophene 1,1-dioxide
PubChem CID72700527
Molecular FormulaC22H24F3NO3S
Molecular Weight439.50 g/mol
Exact Mass439.14
IUPAC Name5-[4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methoxy]phenyl]-2,3-dihydro-1-benzothiophene 1,1-dioxide
SMILESO=S1(=O)CCc2cc(-c3ccc(OCC4CCN(CC(F)(F)F)CC4)cc3)ccc21
InChIInChI=1S/C22H24F3NO3S/c23-22(24,25)15-26-10-7-16(8-11-26)14-29-20-4-1-17(2-5-20)18-3-6-21-19(13-18)9-12-30(21,27)28/h1-6,13,16H,7-12,14-15H2
InChIKeyAPWFRRIYDBKUAF-UHFFFAOYSA-N
XLogP4.34
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.50
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-[4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methoxy]phenyl]-2,3-dihydro-1-benzothiophene 1,1-dioxide with MolForge

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Related Compounds

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CID 57399776
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CID 46891297
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CID 129012320
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CID 172437830
1-Butyl-4-(6-ethoxy-1-benzothiophen-3-yl)piperidine;trifluoromethanesulfonic acid
CID 9869205
1,1-Dimethylethyl 4-({[3-fluoro-4'-(methylsulfonyl)-4-biphenylyl]oxy}methyl)-1-piperidinecarboxylate
CID 24993711
1,1-Dimethylethyl 4-({[2'-fluoro-4'-(methylsulfonyl)-4-biphenylyl]oxy}methyl)-1-piperidinecarboxylate
CID 24993712
1-Methylethyl 4-({[2'-fluoro-4'-(methylsulfonyl)-4-biphenylyl]oxy}methyl)-1-piperidinecarboxylate
CID 24994029
1-Methylethyl 4-({[3-fluoro-4'-(methylsulfonyl)-4-biphenylyl]oxy}methyl)-1-piperidinecarboxylate
CID 24994031
1,1-Dimethylethyl 4-({[2-fluoro-4'-(methylsulfonyl)-4-biphenylyl]oxy}methyl)-1-piperidinecarboxylate
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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methoxy]phenyl]-2,3-dihydro-1-benzothiophene 1,1-dioxide?
The IUPAC name of 5-[4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methoxy]phenyl]-2,3-dihydro-1-benzothiophene 1,1-dioxide (CID 72700527) is 5-[4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methoxy]phenyl]-2,3-dihydro-1-benzothiophene 1,1-dioxide.
What is the SMILES notation for 5-[4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methoxy]phenyl]-2,3-dihydro-1-benzothiophene 1,1-dioxide?
The canonical SMILES for 5-[4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methoxy]phenyl]-2,3-dihydro-1-benzothiophene 1,1-dioxide is O=S1(=O)CCc2cc(-c3ccc(OCC4CCN(CC(F)(F)F)CC4)cc3)ccc21.
What is the InChIKey of 5-[4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methoxy]phenyl]-2,3-dihydro-1-benzothiophene 1,1-dioxide?
The InChIKey is APWFRRIYDBKUAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3NO3S/c23-22(24,25)15-26-10-7-16(8-11-26)14-29-20-4-1-17(2-5-20)18-3-6-21-19(13-18)9-12-30(21,27)28/h1-6,13,16H,7-12,14-15H2.
What are the key properties of 5-[4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methoxy]phenyl]-2,3-dihydro-1-benzothiophene 1,1-dioxide?
5-[4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methoxy]phenyl]-2,3-dihydro-1-benzothiophene 1,1-dioxide has a molecular weight of 439.50 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methoxy]phenyl]-2,3-dihydro-1-benzothiophene 1,1-dioxide is sourced from PubChem (CID 72700527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).