3-[6-[2-(2,6-difluorophenyl)-2-fluoroethyl]-3-methylidene-1H-isoindol-2-yl]piperidine-2,6-dione

C22H19F3N2O2 — CID 139456837

IUPAC3-[6-[2-(2,6-difluorophenyl)-2-fluoroethyl]-3-methylidene-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESC=C1c2ccc(CC(F)c3c(F)cccc3F)cc2CN1C1CCC(=O)NC1=O
InChIInChI=1S/C22H19F3N2O2/c1-12-15-6-5-13(10-18(25)21-16(23)3-2-4-17(21)24)9-14(15)11-27(12)19-7-8-20(28)26-22(19)29/h2-6,9,18-19H,1,7-8,10-11H2,(H,26,28,29)
InChIKeyOGGOCJYHDCPHLH-UHFFFAOYSA-N
MW400.40 g/mol
LogP3.81
Rot. Bonds4

About 3-[6-[2-(2,6-difluorophenyl)-2-fluoroethyl]-3-methylidene-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[2-(2,6-difluorophenyl)-2-fluoroethyl]-3-methylidene-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 139456837) has the molecular formula C22H19F3N2O2 and a molecular weight of 400.40 g/mol. Its IUPAC name is 3-[6-[2-(2,6-difluorophenyl)-2-fluoroethyl]-3-methylidene-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[2-(2,6-difluorophenyl)-2-fluoroethyl]-3-methylidene-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID139456837
Molecular FormulaC22H19F3N2O2
Molecular Weight400.40 g/mol
Exact Mass400.14
IUPAC Name3-[6-[2-(2,6-difluorophenyl)-2-fluoroethyl]-3-methylidene-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESC=C1c2ccc(CC(F)c3c(F)cccc3F)cc2CN1C1CCC(=O)NC1=O
InChIInChI=1S/C22H19F3N2O2/c1-12-15-6-5-13(10-18(25)21-16(23)3-2-4-17(21)24)9-14(15)11-27(12)19-7-8-20(28)26-22(19)29/h2-6,9,18-19H,1,7-8,10-11H2,(H,26,28,29)
InChIKeyOGGOCJYHDCPHLH-UHFFFAOYSA-N
XLogP3.81
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-methylidene-1H-isoindol-2-yl)piperidine-2,6-dione
CID 165027847
3-[3-methylidene-6-[2-(1-methylpiperidin-2-yl)ethyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 174200328
3-[3-methylidene-6-[3-[(2-methylpropan-2-yl)oxy]but-3-enyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167471236
3-[6-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-3-methylidene-1H-isoindol-2-yl]piperidine-2,6-dione
CID 142562559
3-[6-[(4-amino-2-azabicyclo[2.1.1]hexan-2-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167731464
3-[6-[amino(dideuterio)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156629005
3-[6-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167612932
3-[6-[[[3-(aminomethyl)phenyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167730252
3-[6-[[[3-(methylaminomethyl)phenyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167736958
3-[3-oxo-6-[[2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethylamino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167718095
3-[3-oxo-6-(2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167726598
ethane;3-[3-methylidene-6-[3-methyl-3-(3-methylpentyl)azetidin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154670792

Frequently Asked Questions

What is the IUPAC name of 3-[6-[2-(2,6-difluorophenyl)-2-fluoroethyl]-3-methylidene-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[2-(2,6-difluorophenyl)-2-fluoroethyl]-3-methylidene-1H-isoindol-2-yl]piperidine-2,6-dione (CID 139456837) is 3-[6-[2-(2,6-difluorophenyl)-2-fluoroethyl]-3-methylidene-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[2-(2,6-difluorophenyl)-2-fluoroethyl]-3-methylidene-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[2-(2,6-difluorophenyl)-2-fluoroethyl]-3-methylidene-1H-isoindol-2-yl]piperidine-2,6-dione is C=C1c2ccc(CC(F)c3c(F)cccc3F)cc2CN1C1CCC(=O)NC1=O.
What is the InChIKey of 3-[6-[2-(2,6-difluorophenyl)-2-fluoroethyl]-3-methylidene-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is OGGOCJYHDCPHLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N2O2/c1-12-15-6-5-13(10-18(25)21-16(23)3-2-4-17(21)24)9-14(15)11-27(12)19-7-8-20(28)26-22(19)29/h2-6,9,18-19H,1,7-8,10-11H2,(H,26,28,29).
What are the key properties of 3-[6-[2-(2,6-difluorophenyl)-2-fluoroethyl]-3-methylidene-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[2-(2,6-difluorophenyl)-2-fluoroethyl]-3-methylidene-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 400.40 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[2-(2,6-difluorophenyl)-2-fluoroethyl]-3-methylidene-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 139456837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).