2-(6-methylidene-2-oxopiperidin-3-yl)-6-[[3-(trifluoromethoxy)phenyl]sulfonylmethyl]-3H-isoindol-1-one

C22H19F3N2O5S — CID 167644769

IUPAC2-(6-methylidene-2-oxopiperidin-3-yl)-6-[[3-(trifluoromethoxy)phenyl]sulfonylmethyl]-3H-isoindol-1-one
SMILESC=C1CCC(N2Cc3ccc(CS(=O)(=O)c4cccc(OC(F)(F)F)c4)cc3C2=O)C(=O)N1
InChIInChI=1S/C22H19F3N2O5S/c1-13-5-8-19(20(28)26-13)27-11-15-7-6-14(9-18(15)21(27)29)12-33(30,31)17-4-2-3-16(10-17)32-22(23,24)25/h2-4,6-7,9-10,19H,1,5,8,11-12H2,(H,26,28)
InChIKeyMMMLFBMCOQBZCA-UHFFFAOYSA-N
MW480.46 g/mol
LogP3.31
Rot. Bonds5

About 2-(6-methylidene-2-oxopiperidin-3-yl)-6-[[3-(trifluoromethoxy)phenyl]sulfonylmethyl]-3H-isoindol-1-one

2-(6-methylidene-2-oxopiperidin-3-yl)-6-[[3-(trifluoromethoxy)phenyl]sulfonylmethyl]-3H-isoindol-1-one (PubChem CID 167644769) has the molecular formula C22H19F3N2O5S and a molecular weight of 480.46 g/mol. Its IUPAC name is 2-(6-methylidene-2-oxopiperidin-3-yl)-6-[[3-(trifluoromethoxy)phenyl]sulfonylmethyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(6-methylidene-2-oxopiperidin-3-yl)-6-[[3-(trifluoromethoxy)phenyl]sulfonylmethyl]-3H-isoindol-1-one
PubChem CID167644769
Molecular FormulaC22H19F3N2O5S
Molecular Weight480.46 g/mol
Exact Mass480.10
IUPAC Name2-(6-methylidene-2-oxopiperidin-3-yl)-6-[[3-(trifluoromethoxy)phenyl]sulfonylmethyl]-3H-isoindol-1-one
SMILESC=C1CCC(N2Cc3ccc(CS(=O)(=O)c4cccc(OC(F)(F)F)c4)cc3C2=O)C(=O)N1
InChIInChI=1S/C22H19F3N2O5S/c1-13-5-8-19(20(28)26-13)27-11-15-7-6-14(9-18(15)21(27)29)12-33(30,31)17-4-2-3-16(10-17)32-22(23,24)25/h2-4,6-7,9-10,19H,1,5,8,11-12H2,(H,26,28)
InChIKeyMMMLFBMCOQBZCA-UHFFFAOYSA-N
XLogP3.31
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.46
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(6-methylidene-2-oxopiperidin-3-yl)-6-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-3H-isoindol-1-one
CID 167644766
6-ethyl-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 167146482
3-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167543714
3-[5-[(2-fluoro-5-methylphenyl)sulfonylmethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167604449
[2-[(3R)-2,6-dioxopiperidin-3-yl]-3-oxo-1H-isoindol-5-yl]methyl N-[2-fluoro-5-(trifluoromethoxy)phenyl]carbamate
CID 174303636
3-[5-(aminomethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 118647025
[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[2-fluoro-3-(trifluoromethoxy)phenyl]carbamate
CID 164584206
5-(2-methoxyethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 156729357
2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[(1R,2S)-2-[(4,4,4-trifluoro-3,3-dimethylbutyl)amino]cyclohexyl]methyl]-3H-isoindol-1-one
CID 170208721
5-[[[3,3-difluoro-3-[2-(trifluoromethyl)phenyl]prop-1-en-2-yl]amino]methyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 139457177
5-tert-butyl-6-fluoro-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one
CID 157204603
2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[(2R,3S)-3-[[4-(trifluoromethyl)cyclohexyl]amino]oxan-2-yl]methyl]-3H-isoindol-1-one
CID 170209223

Frequently Asked Questions

What is the IUPAC name of 2-(6-methylidene-2-oxopiperidin-3-yl)-6-[[3-(trifluoromethoxy)phenyl]sulfonylmethyl]-3H-isoindol-1-one?
The IUPAC name of 2-(6-methylidene-2-oxopiperidin-3-yl)-6-[[3-(trifluoromethoxy)phenyl]sulfonylmethyl]-3H-isoindol-1-one (CID 167644769) is 2-(6-methylidene-2-oxopiperidin-3-yl)-6-[[3-(trifluoromethoxy)phenyl]sulfonylmethyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-(6-methylidene-2-oxopiperidin-3-yl)-6-[[3-(trifluoromethoxy)phenyl]sulfonylmethyl]-3H-isoindol-1-one?
The canonical SMILES for 2-(6-methylidene-2-oxopiperidin-3-yl)-6-[[3-(trifluoromethoxy)phenyl]sulfonylmethyl]-3H-isoindol-1-one is C=C1CCC(N2Cc3ccc(CS(=O)(=O)c4cccc(OC(F)(F)F)c4)cc3C2=O)C(=O)N1.
What is the InChIKey of 2-(6-methylidene-2-oxopiperidin-3-yl)-6-[[3-(trifluoromethoxy)phenyl]sulfonylmethyl]-3H-isoindol-1-one?
The InChIKey is MMMLFBMCOQBZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N2O5S/c1-13-5-8-19(20(28)26-13)27-11-15-7-6-14(9-18(15)21(27)29)12-33(30,31)17-4-2-3-16(10-17)32-22(23,24)25/h2-4,6-7,9-10,19H,1,5,8,11-12H2,(H,26,28).
What are the key properties of 2-(6-methylidene-2-oxopiperidin-3-yl)-6-[[3-(trifluoromethoxy)phenyl]sulfonylmethyl]-3H-isoindol-1-one?
2-(6-methylidene-2-oxopiperidin-3-yl)-6-[[3-(trifluoromethoxy)phenyl]sulfonylmethyl]-3H-isoindol-1-one has a molecular weight of 480.46 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methylidene-2-oxopiperidin-3-yl)-6-[[3-(trifluoromethoxy)phenyl]sulfonylmethyl]-3H-isoindol-1-one is sourced from PubChem (CID 167644769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).