1-[5-bromo-7-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone

C22H22BrF3N2O4S — CID 4225876

IUPAC1-[5-bromo-7-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone
SMILESCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC(O)(c4cccc(C(F)(F)F)c4)CC3)c21
InChIInChI=1S/C22H22BrF3N2O4S/c1-14(29)28-8-5-15-11-18(23)13-19(20(15)28)33(31,32)27-9-6-21(30,7-10-27)16-3-2-4-17(12-16)22(24,25)26/h2-4,11-13,30H,5-10H2,1H3
InChIKeyZUHGEPQFEQZNCJ-UHFFFAOYSA-N
MW547.39 g/mol
LogP4.05
Rot. Bonds3

About 1-[5-bromo-7-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone

1-[5-bromo-7-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone (PubChem CID 4225876) has the molecular formula C22H22BrF3N2O4S and a molecular weight of 547.39 g/mol. Its IUPAC name is 1-[5-bromo-7-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone.

Molecular Properties

Compound Name1-[5-bromo-7-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone
PubChem CID4225876
Molecular FormulaC22H22BrF3N2O4S
Molecular Weight547.39 g/mol
Exact Mass546.04
IUPAC Name1-[5-bromo-7-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone
SMILESCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC(O)(c4cccc(C(F)(F)F)c4)CC3)c21
InChIInChI=1S/C22H22BrF3N2O4S/c1-14(29)28-8-5-15-11-18(23)13-19(20(15)28)33(31,32)27-9-6-21(30,7-10-27)16-3-2-4-17(12-16)22(24,25)26/h2-4,11-13,30H,5-10H2,1H3
InChIKeyZUHGEPQFEQZNCJ-UHFFFAOYSA-N
XLogP4.05
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.39
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-chlorophenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
CID 3282411
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
CID 4076822
1-methyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol;hydroiodide
CID 171929292
1-[(1-acetyl-5-bromo-2,3-dihydroindol-7-yl)sulfonyl]-N-(3-fluorophenyl)piperidine-4-carboxamide
CID 22429087
1-acetyl-5-bromo-2,3-dihydroindole-7-sulfonyl chloride
CID 45156700
1-(4-methylphenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperidine-4-carbonyl chloride
CID 20511834
1-[5-bromo-7-[(2R)-2-(4-fluorophenyl)pyrrolidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone
CID 51548468
1-ethyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
CID 55116078
1-[5-bromo-7-(2-methylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]ethanone
CID 126478749
(2R)-2-hydroxy-1-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-3-methylbutan-1-one
CID 95873840
1-[(1-acetyl-5-bromo-2,3-dihydroindol-7-yl)sulfonyl]-N-(2,5-dimethylphenyl)-N-methylpiperidine-4-carboxamide
CID 15988989
1-[7-(4-benzylpiperidin-1-yl)sulfonyl-5-bromo-2,3-dihydroindol-1-yl]propan-1-one
CID 22422219

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-7-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone?
The IUPAC name of 1-[5-bromo-7-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone (CID 4225876) is 1-[5-bromo-7-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone.
What is the SMILES notation for 1-[5-bromo-7-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone?
The canonical SMILES for 1-[5-bromo-7-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone is CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC(O)(c4cccc(C(F)(F)F)c4)CC3)c21.
What is the InChIKey of 1-[5-bromo-7-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone?
The InChIKey is ZUHGEPQFEQZNCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrF3N2O4S/c1-14(29)28-8-5-15-11-18(23)13-19(20(15)28)33(31,32)27-9-6-21(30,7-10-27)16-3-2-4-17(12-16)22(24,25)26/h2-4,11-13,30H,5-10H2,1H3.
What are the key properties of 1-[5-bromo-7-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone?
1-[5-bromo-7-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone has a molecular weight of 547.39 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-7-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone is sourced from PubChem (CID 4225876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).