3-[5-[3-(difluoromethyl)phenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C20H16F2N2O3 — CID 167755691

IUPAC3-[5-[3-(difluoromethyl)phenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3ccc(-c4cccc(C(F)F)c4)cc3C2=O)C(=O)N1
InChIInChI=1S/C20H16F2N2O3/c21-18(22)13-3-1-2-11(8-13)12-4-5-14-10-24(20(27)15(14)9-12)16-6-7-17(25)23-19(16)26/h1-5,8-9,16,18H,6-7,10H2,(H,23,25,26)
InChIKeyPTDXYDZERQMEBA-UHFFFAOYSA-N
MW370.36 g/mol
LogP3.05
Rot. Bonds3

About 3-[5-[3-(difluoromethyl)phenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[5-[3-(difluoromethyl)phenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167755691) has the molecular formula C20H16F2N2O3 and a molecular weight of 370.36 g/mol. Its IUPAC name is 3-[5-[3-(difluoromethyl)phenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-[3-(difluoromethyl)phenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167755691
Molecular FormulaC20H16F2N2O3
Molecular Weight370.36 g/mol
Exact Mass370.11
IUPAC Name3-[5-[3-(difluoromethyl)phenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3ccc(-c4cccc(C(F)F)c4)cc3C2=O)C(=O)N1
InChIInChI=1S/C20H16F2N2O3/c21-18(22)13-3-1-2-11(8-13)12-4-5-14-10-24(20(27)15(14)9-12)16-6-7-17(25)23-19(16)26/h1-5,8-9,16,18H,6-7,10H2,(H,23,25,26)
InChIKeyPTDXYDZERQMEBA-UHFFFAOYSA-N
XLogP3.05
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 53.05
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-[7-[4-(difluoromethyl)phenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166416348
ethane;3-(5-methyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 155599247
3-[5-(1H-indazol-3-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177241351
3-[6-[5-[4-(difluoromethyl)phenyl]-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171577590
[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl] hypoiodite
CID 146411045
3-[5-[6-[[(2S)-1-hydroxypropan-2-yl]amino]-3-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167950106
methylazanium;3-(3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 155746155
3-[5-(aminomethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 118647025
3-[3-oxo-5-(6-propan-2-yloxypyrazin-2-yl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166427130
3-(3-oxo-4-phenyl-1H-isoindol-2-yl)piperidine-2,6-dione
CID 156502012
3-[5-(3,3-dihydroxyprop-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166855452
3-[5-[4-[5-(difluoromethyl)-1-methyl-6-oxo-3-pyridinyl]-2,6-dimethoxyphenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 164844133

Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-(difluoromethyl)phenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-[3-(difluoromethyl)phenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167755691) is 3-[5-[3-(difluoromethyl)phenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-[3-(difluoromethyl)phenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-[3-(difluoromethyl)phenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3ccc(-c4cccc(C(F)F)c4)cc3C2=O)C(=O)N1.
What is the InChIKey of 3-[5-[3-(difluoromethyl)phenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is PTDXYDZERQMEBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N2O3/c21-18(22)13-3-1-2-11(8-13)12-4-5-14-10-24(20(27)15(14)9-12)16-6-7-17(25)23-19(16)26/h1-5,8-9,16,18H,6-7,10H2,(H,23,25,26).
What are the key properties of 3-[5-[3-(difluoromethyl)phenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[5-[3-(difluoromethyl)phenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 370.36 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[3-(difluoromethyl)phenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167755691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).