(3aR,6aR)-1-(4-(trifluoromethyl)pyrimidin-2-yl)-octahydropyrrolo[3,4-b]pyrrole

C11H13F3N4 — CID 44412308

IUPAC(3aR,6aR)-1-[4-(trifluoromethyl)pyrimidin-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
SMILESC1CN([C@@H]2[C@H]1CNC2)C3=NC=CC(=N3)C(F)(F)F
InChIInChI=1S/C11H13F3N4/c12-11(13,14)9-1-3-16-10(17-9)18-4-2-7-5-15-6-8(7)18/h1,3,7-8,15H,2,4-6H2/t7-,8+/m1/s1
InChIKeyLGUHTSNWHUTCTC-SFYZADRCSA-N
MW258.24 g/mol
LogP1.40
Rot. Bonds1

About (3aR,6aR)-1-(4-(trifluoromethyl)pyrimidin-2-yl)-octahydropyrrolo[3,4-b]pyrrole

(3aR,6aR)-1-(4-(trifluoromethyl)pyrimidin-2-yl)-octahydropyrrolo[3,4-b]pyrrole (PubChem CID 44412308) has the molecular formula C11H13F3N4 and a molecular weight of 258.24 g/mol. Its IUPAC name is (3aR,6aR)-1-[4-(trifluoromethyl)pyrimidin-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole.

Molecular Properties

Compound Name(3aR,6aR)-1-(4-(trifluoromethyl)pyrimidin-2-yl)-octahydropyrrolo[3,4-b]pyrrole
PubChem CID44412308
Molecular FormulaC11H13F3N4
Molecular Weight258.24 g/mol
Exact Mass258.11
IUPAC Name(3aR,6aR)-1-[4-(trifluoromethyl)pyrimidin-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
SMILESC1CN([C@@H]2[C@H]1CNC2)C3=NC=CC(=N3)C(F)(F)F
InChIInChI=1S/C11H13F3N4/c12-11(13,14)9-1-3-16-10(17-9)18-4-2-7-5-15-6-8(7)18/h1,3,7-8,15H,2,4-6H2/t7-,8+/m1/s1
InChIKeyLGUHTSNWHUTCTC-SFYZADRCSA-N
XLogP1.40
TPSA41.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms18
Complexity309

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-1-(4-(trifluoromethyl)pyrimidin-2-yl)-octahydropyrrolo[3,4-b]pyrrole?
The IUPAC name of (3aR,6aR)-1-(4-(trifluoromethyl)pyrimidin-2-yl)-octahydropyrrolo[3,4-b]pyrrole (CID 44412308) is (3aR,6aR)-1-[4-(trifluoromethyl)pyrimidin-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole.
What is the SMILES notation for (3aR,6aR)-1-(4-(trifluoromethyl)pyrimidin-2-yl)-octahydropyrrolo[3,4-b]pyrrole?
The canonical SMILES for (3aR,6aR)-1-(4-(trifluoromethyl)pyrimidin-2-yl)-octahydropyrrolo[3,4-b]pyrrole is C1CN([C@@H]2[C@H]1CNC2)C3=NC=CC(=N3)C(F)(F)F.
What is the InChIKey of (3aR,6aR)-1-(4-(trifluoromethyl)pyrimidin-2-yl)-octahydropyrrolo[3,4-b]pyrrole?
The InChIKey is LGUHTSNWHUTCTC-SFYZADRCSA-N. The full InChI is InChI=1S/C11H13F3N4/c12-11(13,14)9-1-3-16-10(17-9)18-4-2-7-5-15-6-8(7)18/h1,3,7-8,15H,2,4-6H2/t7-,8+/m1/s1.
What are the key properties of (3aR,6aR)-1-(4-(trifluoromethyl)pyrimidin-2-yl)-octahydropyrrolo[3,4-b]pyrrole?
(3aR,6aR)-1-(4-(trifluoromethyl)pyrimidin-2-yl)-octahydropyrrolo[3,4-b]pyrrole has a molecular weight of 258.24 g/mol, XLogP of 1.40, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-1-(4-(trifluoromethyl)pyrimidin-2-yl)-octahydropyrrolo[3,4-b]pyrrole is sourced from PubChem (CID 44412308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).