5-[4-(trifluoromethyl)pyrimidin-2-yl]-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione

C11H9F3N4O2 — CID 146077895

IUPAC5-[4-(trifluoromethyl)pyrimidin-2-yl]-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
SMILESO=C1NC(=O)C2CN(c3nccc(C(F)(F)F)n3)CC12
InChIInChI=1S/C11H9F3N4O2/c12-11(13,14)7-1-2-15-10(16-7)18-3-5-6(4-18)9(20)17-8(5)19/h1-2,5-6H,3-4H2,(H,17,19,20)
InChIKeyRIGSFCSTXNXOPF-UHFFFAOYSA-N
MW286.21 g/mol
LogP0.20
Rot. Bonds1

About 5-[4-(trifluoromethyl)pyrimidin-2-yl]-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione

5-[4-(trifluoromethyl)pyrimidin-2-yl]-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione (PubChem CID 146077895) has the molecular formula C11H9F3N4O2 and a molecular weight of 286.21 g/mol. Its IUPAC name is 5-[4-(trifluoromethyl)pyrimidin-2-yl]-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione.

Molecular Properties

Compound Name5-[4-(trifluoromethyl)pyrimidin-2-yl]-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
PubChem CID146077895
Molecular FormulaC11H9F3N4O2
Molecular Weight286.21 g/mol
Exact Mass286.07
IUPAC Name5-[4-(trifluoromethyl)pyrimidin-2-yl]-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
SMILESO=C1NC(=O)C2CN(c3nccc(C(F)(F)F)n3)CC12
InChIInChI=1S/C11H9F3N4O2/c12-11(13,14)7-1-2-15-10(16-7)18-3-5-6(4-18)9(20)17-8(5)19/h1-2,5-6H,3-4H2,(H,17,19,20)
InChIKeyRIGSFCSTXNXOPF-UHFFFAOYSA-N
XLogP0.20
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.21
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(trifluoromethyl)pyrimidin-2-yl]-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione?
The IUPAC name of 5-[4-(trifluoromethyl)pyrimidin-2-yl]-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione (CID 146077895) is 5-[4-(trifluoromethyl)pyrimidin-2-yl]-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione.
What is the SMILES notation for 5-[4-(trifluoromethyl)pyrimidin-2-yl]-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione?
The canonical SMILES for 5-[4-(trifluoromethyl)pyrimidin-2-yl]-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione is O=C1NC(=O)C2CN(c3nccc(C(F)(F)F)n3)CC12.
What is the InChIKey of 5-[4-(trifluoromethyl)pyrimidin-2-yl]-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione?
The InChIKey is RIGSFCSTXNXOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N4O2/c12-11(13,14)7-1-2-15-10(16-7)18-3-5-6(4-18)9(20)17-8(5)19/h1-2,5-6H,3-4H2,(H,17,19,20).
What are the key properties of 5-[4-(trifluoromethyl)pyrimidin-2-yl]-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione?
5-[4-(trifluoromethyl)pyrimidin-2-yl]-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione has a molecular weight of 286.21 g/mol, XLogP of 0.20, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(trifluoromethyl)pyrimidin-2-yl]-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione is sourced from PubChem (CID 146077895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).