3-[2-[3-(trifluoromethoxy)phenyl]sulfonyl-1,3-dihydroisoindol-5-yl]piperidine-2,6-dione

C20H17F3N2O5S — CID 177339723

IUPAC3-[2-[3-(trifluoromethoxy)phenyl]sulfonyl-1,3-dihydroisoindol-5-yl]piperidine-2,6-dione
SMILESO=C1CCC(c2ccc3c(c2)CN(S(=O)(=O)c2cccc(OC(F)(F)F)c2)C3)C(=O)N1
InChIInChI=1S/C20H17F3N2O5S/c21-20(22,23)30-15-2-1-3-16(9-15)31(28,29)25-10-13-5-4-12(8-14(13)11-25)17-6-7-18(26)24-19(17)27/h1-5,8-9,17H,6-7,10-11H2,(H,24,26,27)
InChIKeyLHOUIBLOSOZUTP-UHFFFAOYSA-N
MW454.43 g/mol
LogP2.81
Rot. Bonds4

About 3-[2-[3-(trifluoromethoxy)phenyl]sulfonyl-1,3-dihydroisoindol-5-yl]piperidine-2,6-dione

3-[2-[3-(trifluoromethoxy)phenyl]sulfonyl-1,3-dihydroisoindol-5-yl]piperidine-2,6-dione (PubChem CID 177339723) has the molecular formula C20H17F3N2O5S and a molecular weight of 454.43 g/mol. Its IUPAC name is 3-[2-[3-(trifluoromethoxy)phenyl]sulfonyl-1,3-dihydroisoindol-5-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[2-[3-(trifluoromethoxy)phenyl]sulfonyl-1,3-dihydroisoindol-5-yl]piperidine-2,6-dione
PubChem CID177339723
Molecular FormulaC20H17F3N2O5S
Molecular Weight454.43 g/mol
Exact Mass454.08
IUPAC Name3-[2-[3-(trifluoromethoxy)phenyl]sulfonyl-1,3-dihydroisoindol-5-yl]piperidine-2,6-dione
SMILESO=C1CCC(c2ccc3c(c2)CN(S(=O)(=O)c2cccc(OC(F)(F)F)c2)C3)C(=O)N1
InChIInChI=1S/C20H17F3N2O5S/c21-20(22,23)30-15-2-1-3-16(9-15)31(28,29)25-10-13-5-4-12(8-14(13)11-25)17-6-7-18(26)24-19(17)27/h1-5,8-9,17H,6-7,10-11H2,(H,24,26,27)
InChIKeyLHOUIBLOSOZUTP-UHFFFAOYSA-N
XLogP2.81
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.43
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(trifluoromethoxy)phenyl]sulfonyl-1,3-dihydroisoindol-5-yl]piperidine-2,6-dione?
The IUPAC name of 3-[2-[3-(trifluoromethoxy)phenyl]sulfonyl-1,3-dihydroisoindol-5-yl]piperidine-2,6-dione (CID 177339723) is 3-[2-[3-(trifluoromethoxy)phenyl]sulfonyl-1,3-dihydroisoindol-5-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[2-[3-(trifluoromethoxy)phenyl]sulfonyl-1,3-dihydroisoindol-5-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[2-[3-(trifluoromethoxy)phenyl]sulfonyl-1,3-dihydroisoindol-5-yl]piperidine-2,6-dione is O=C1CCC(c2ccc3c(c2)CN(S(=O)(=O)c2cccc(OC(F)(F)F)c2)C3)C(=O)N1.
What is the InChIKey of 3-[2-[3-(trifluoromethoxy)phenyl]sulfonyl-1,3-dihydroisoindol-5-yl]piperidine-2,6-dione?
The InChIKey is LHOUIBLOSOZUTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2O5S/c21-20(22,23)30-15-2-1-3-16(9-15)31(28,29)25-10-13-5-4-12(8-14(13)11-25)17-6-7-18(26)24-19(17)27/h1-5,8-9,17H,6-7,10-11H2,(H,24,26,27).
What are the key properties of 3-[2-[3-(trifluoromethoxy)phenyl]sulfonyl-1,3-dihydroisoindol-5-yl]piperidine-2,6-dione?
3-[2-[3-(trifluoromethoxy)phenyl]sulfonyl-1,3-dihydroisoindol-5-yl]piperidine-2,6-dione has a molecular weight of 454.43 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(trifluoromethoxy)phenyl]sulfonyl-1,3-dihydroisoindol-5-yl]piperidine-2,6-dione is sourced from PubChem (CID 177339723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).