3-[3-oxo-7-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione

C21H17F3N2O3S — CID 162659778

IUPAC3-[3-oxo-7-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(SCc4ccc(C(F)(F)F)cc4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C21H17F3N2O3S/c22-21(23,24)13-6-4-12(5-7-13)11-30-17-3-1-2-14-15(17)10-26(20(14)29)16-8-9-18(27)25-19(16)28/h1-7,16H,8-11H2,(H,25,27,28)
InChIKeyCRDXFXRRYOWVMB-UHFFFAOYSA-N
MW434.44 g/mol
LogP3.76
Rot. Bonds4

About 3-[3-oxo-7-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione

3-[3-oxo-7-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 162659778) has the molecular formula C21H17F3N2O3S and a molecular weight of 434.44 g/mol. Its IUPAC name is 3-[3-oxo-7-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-oxo-7-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID162659778
Molecular FormulaC21H17F3N2O3S
Molecular Weight434.44 g/mol
Exact Mass434.09
IUPAC Name3-[3-oxo-7-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(SCc4ccc(C(F)(F)F)cc4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C21H17F3N2O3S/c22-21(23,24)13-6-4-12(5-7-13)11-30-17-3-1-2-14-15(17)10-26(20(14)29)16-8-9-18(27)25-19(16)28/h1-7,16H,8-11H2,(H,25,27,28)
InChIKeyCRDXFXRRYOWVMB-UHFFFAOYSA-N
XLogP3.76
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.44
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[3-oxo-7-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[3-oxo-7-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 162659778) is 3-[3-oxo-7-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-oxo-7-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[3-oxo-7-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(SCc4ccc(C(F)(F)F)cc4)cccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[3-oxo-7-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is CRDXFXRRYOWVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N2O3S/c22-21(23,24)13-6-4-12(5-7-13)11-30-17-3-1-2-14-15(17)10-26(20(14)29)16-8-9-18(27)25-19(16)28/h1-7,16H,8-11H2,(H,25,27,28).
What are the key properties of 3-[3-oxo-7-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[3-oxo-7-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 434.44 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxo-7-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 162659778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).