1-[(3aS,6aR)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-4,4,4-trifluorobutan-1-one

C14H17F3N4O — CID 154851043

IUPAC1-[(3aS,6aR)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-4,4,4-trifluorobutan-1-one
SMILESO=C(CCC(F)(F)F)N1C[C@@H]2CN(c3ncccn3)C[C@@H]2C1
InChIInChI=1S/C14H17F3N4O/c15-14(16,17)3-2-12(22)20-6-10-8-21(9-11(10)7-20)13-18-4-1-5-19-13/h1,4-5,10-11H,2-3,6-9H2/t10-,11+
InChIKeyXNXRJROYLBLZCX-PHIMTYICSA-N
MW314.31 g/mol
LogP1.71
Rot. Bonds3

About 1-[(3aS,6aR)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-4,4,4-trifluorobutan-1-one

1-[(3aS,6aR)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-4,4,4-trifluorobutan-1-one (PubChem CID 154851043) has the molecular formula C14H17F3N4O and a molecular weight of 314.31 g/mol. Its IUPAC name is 1-[(3aS,6aR)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-4,4,4-trifluorobutan-1-one.

Molecular Properties

Compound Name1-[(3aS,6aR)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-4,4,4-trifluorobutan-1-one
PubChem CID154851043
Molecular FormulaC14H17F3N4O
Molecular Weight314.31 g/mol
Exact Mass314.14
IUPAC Name1-[(3aS,6aR)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-4,4,4-trifluorobutan-1-one
SMILESO=C(CCC(F)(F)F)N1C[C@@H]2CN(c3ncccn3)C[C@@H]2C1
InChIInChI=1S/C14H17F3N4O/c15-14(16,17)3-2-12(22)20-6-10-8-21(9-11(10)7-20)13-18-4-1-5-19-13/h1,4-5,10-11H,2-3,6-9H2/t10-,11+
InChIKeyXNXRJROYLBLZCX-PHIMTYICSA-N
XLogP1.71
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.31
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(3aS,6aR)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-4,4,4-trifluorobutan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6aR)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-4,4,4-trifluorobutan-1-one?
The IUPAC name of 1-[(3aS,6aR)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-4,4,4-trifluorobutan-1-one (CID 154851043) is 1-[(3aS,6aR)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-4,4,4-trifluorobutan-1-one.
What is the SMILES notation for 1-[(3aS,6aR)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-4,4,4-trifluorobutan-1-one?
The canonical SMILES for 1-[(3aS,6aR)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-4,4,4-trifluorobutan-1-one is O=C(CCC(F)(F)F)N1C[C@@H]2CN(c3ncccn3)C[C@@H]2C1.
What is the InChIKey of 1-[(3aS,6aR)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-4,4,4-trifluorobutan-1-one?
The InChIKey is XNXRJROYLBLZCX-PHIMTYICSA-N. The full InChI is InChI=1S/C14H17F3N4O/c15-14(16,17)3-2-12(22)20-6-10-8-21(9-11(10)7-20)13-18-4-1-5-19-13/h1,4-5,10-11H,2-3,6-9H2/t10-,11+.
What are the key properties of 1-[(3aS,6aR)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-4,4,4-trifluorobutan-1-one?
1-[(3aS,6aR)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-4,4,4-trifluorobutan-1-one has a molecular weight of 314.31 g/mol, XLogP of 1.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6aR)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-4,4,4-trifluorobutan-1-one is sourced from PubChem (CID 154851043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).