3-[5-oxo-4-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]-2H-pyrrol-1-yl]piperidine-2,6-dione

C14H13F3N2O3 — CID 156793781

IUPAC3-[5-oxo-4-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]-2H-pyrrol-1-yl]piperidine-2,6-dione
SMILESC=C/C(=C\C1=CCN(C2CCC(=O)NC2=O)C1=O)C(F)(F)F
InChIInChI=1S/C14H13F3N2O3/c1-2-9(14(15,16)17)7-8-5-6-19(13(8)22)10-3-4-11(20)18-12(10)21/h2,5,7,10H,1,3-4,6H2,(H,18,20,21)/b9-7+
InChIKeyPHJDCHIVZRQMOJ-VQHVLOKHSA-N
MW314.26 g/mol
LogP1.23
Rot. Bonds3

About 3-[5-oxo-4-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]-2H-pyrrol-1-yl]piperidine-2,6-dione

3-[5-oxo-4-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]-2H-pyrrol-1-yl]piperidine-2,6-dione (PubChem CID 156793781) has the molecular formula C14H13F3N2O3 and a molecular weight of 314.26 g/mol. Its IUPAC name is 3-[5-oxo-4-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]-2H-pyrrol-1-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-oxo-4-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]-2H-pyrrol-1-yl]piperidine-2,6-dione
PubChem CID156793781
Molecular FormulaC14H13F3N2O3
Molecular Weight314.26 g/mol
Exact Mass314.09
IUPAC Name3-[5-oxo-4-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]-2H-pyrrol-1-yl]piperidine-2,6-dione
SMILESC=C/C(=C\C1=CCN(C2CCC(=O)NC2=O)C1=O)C(F)(F)F
InChIInChI=1S/C14H13F3N2O3/c1-2-9(14(15,16)17)7-8-5-6-19(13(8)22)10-3-4-11(20)18-12(10)21/h2,5,7,10H,1,3-4,6H2,(H,18,20,21)/b9-7+
InChIKeyPHJDCHIVZRQMOJ-VQHVLOKHSA-N
XLogP1.23
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.26
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-oxo-4-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]-2H-pyrrol-1-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-oxo-4-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]-2H-pyrrol-1-yl]piperidine-2,6-dione (CID 156793781) is 3-[5-oxo-4-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]-2H-pyrrol-1-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-oxo-4-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]-2H-pyrrol-1-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-oxo-4-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]-2H-pyrrol-1-yl]piperidine-2,6-dione is C=C/C(=C\C1=CCN(C2CCC(=O)NC2=O)C1=O)C(F)(F)F.
What is the InChIKey of 3-[5-oxo-4-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]-2H-pyrrol-1-yl]piperidine-2,6-dione?
The InChIKey is PHJDCHIVZRQMOJ-VQHVLOKHSA-N. The full InChI is InChI=1S/C14H13F3N2O3/c1-2-9(14(15,16)17)7-8-5-6-19(13(8)22)10-3-4-11(20)18-12(10)21/h2,5,7,10H,1,3-4,6H2,(H,18,20,21)/b9-7+.
What are the key properties of 3-[5-oxo-4-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]-2H-pyrrol-1-yl]piperidine-2,6-dione?
3-[5-oxo-4-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]-2H-pyrrol-1-yl]piperidine-2,6-dione has a molecular weight of 314.26 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-oxo-4-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]-2H-pyrrol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 156793781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).