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

C20H17F3N2O3S — CID 177339747

IUPAC3-[2-[2-(trifluoromethoxy)phenyl]sulfanyl-1,3-dihydroisoindol-5-yl]piperidine-2,6-dione
SMILESO=C1CCC(c2ccc3c(c2)CN(Sc2ccccc2OC(F)(F)F)C3)C(=O)N1
InChIInChI=1S/C20H17F3N2O3S/c21-20(22,23)28-16-3-1-2-4-17(16)29-25-10-13-6-5-12(9-14(13)11-25)15-7-8-18(26)24-19(15)27/h1-6,9,15H,7-8,10-11H2,(H,24,26,27)
InChIKeyIEDNIUQOKNRKIR-UHFFFAOYSA-N
MW422.43 g/mol
LogP4.13
Rot. Bonds4

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

3-[2-[2-(trifluoromethoxy)phenyl]sulfanyl-1,3-dihydroisoindol-5-yl]piperidine-2,6-dione (PubChem CID 177339747) has the molecular formula C20H17F3N2O3S and a molecular weight of 422.43 g/mol. Its IUPAC name is 3-[2-[2-(trifluoromethoxy)phenyl]sulfanyl-1,3-dihydroisoindol-5-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[2-[2-(trifluoromethoxy)phenyl]sulfanyl-1,3-dihydroisoindol-5-yl]piperidine-2,6-dione
PubChem CID177339747
Molecular FormulaC20H17F3N2O3S
Molecular Weight422.43 g/mol
Exact Mass422.09
IUPAC Name3-[2-[2-(trifluoromethoxy)phenyl]sulfanyl-1,3-dihydroisoindol-5-yl]piperidine-2,6-dione
SMILESO=C1CCC(c2ccc3c(c2)CN(Sc2ccccc2OC(F)(F)F)C3)C(=O)N1
InChIInChI=1S/C20H17F3N2O3S/c21-20(22,23)28-16-3-1-2-4-17(16)29-25-10-13-6-5-12(9-14(13)11-25)15-7-8-18(26)24-19(15)27/h1-6,9,15H,7-8,10-11H2,(H,24,26,27)
InChIKeyIEDNIUQOKNRKIR-UHFFFAOYSA-N
XLogP4.13
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.43
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[2-[2-(trifluoromethoxy)phenyl]sulfanyl-1,3-dihydroisoindol-5-yl]piperidine-2,6-dione with MolForge

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Related Compounds

3-[2-(2-methoxyphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]piperidine-2,6-dione
CID 177339807
3-[2-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]sulfanyl-1,3-dihydroisoindol-5-yl]piperidine-2,6-dione
CID 177339753
3-[2-(2-chlorophenyl)sulfonyl-1,3-dihydroisoindol-5-yl]piperidine-2,6-dione
CID 177339735
tert-butyl 7-(2,6-dioxopiperidin-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 166113222
3-[2-(3-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]piperidine-2,6-dione
CID 177339773
[7-(2,6-dioxopiperidin-3-yl)naphthalen-2-yl]oxy thiohypofluorite
CID 177011058
3-[2-(2,1,3-benzoxadiazol-4-ylsulfonyl)-1,3-dihydroisoindol-5-yl]piperidine-2,6-dione
CID 177339778
4-[[6-(2,6-dioxopiperidin-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]piperidine-1-carboxylic acid
CID 175555265
CID 177052361
CID 177052361
(3S)-3-(4-methylphenyl)piperidine-2,6-dione
CID 94766924
[6-amino-2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl] 2-(trifluoromethoxy)benzenesulfonate
CID 172602502
3-(2,3-dihydro-1H-inden-5-yl)pyrrolidine-2,5-dione
CID 82113669

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(trifluoromethoxy)phenyl]sulfanyl-1,3-dihydroisoindol-5-yl]piperidine-2,6-dione?
The IUPAC name of 3-[2-[2-(trifluoromethoxy)phenyl]sulfanyl-1,3-dihydroisoindol-5-yl]piperidine-2,6-dione (CID 177339747) is 3-[2-[2-(trifluoromethoxy)phenyl]sulfanyl-1,3-dihydroisoindol-5-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[2-[2-(trifluoromethoxy)phenyl]sulfanyl-1,3-dihydroisoindol-5-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[2-[2-(trifluoromethoxy)phenyl]sulfanyl-1,3-dihydroisoindol-5-yl]piperidine-2,6-dione is O=C1CCC(c2ccc3c(c2)CN(Sc2ccccc2OC(F)(F)F)C3)C(=O)N1.
What is the InChIKey of 3-[2-[2-(trifluoromethoxy)phenyl]sulfanyl-1,3-dihydroisoindol-5-yl]piperidine-2,6-dione?
The InChIKey is IEDNIUQOKNRKIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2O3S/c21-20(22,23)28-16-3-1-2-4-17(16)29-25-10-13-6-5-12(9-14(13)11-25)15-7-8-18(26)24-19(15)27/h1-6,9,15H,7-8,10-11H2,(H,24,26,27).
What are the key properties of 3-[2-[2-(trifluoromethoxy)phenyl]sulfanyl-1,3-dihydroisoindol-5-yl]piperidine-2,6-dione?
3-[2-[2-(trifluoromethoxy)phenyl]sulfanyl-1,3-dihydroisoindol-5-yl]piperidine-2,6-dione has a molecular weight of 422.43 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(trifluoromethoxy)phenyl]sulfanyl-1,3-dihydroisoindol-5-yl]piperidine-2,6-dione is sourced from PubChem (CID 177339747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).