(3aS,6aS)-5-(4-(trifluoromethyl)pyrimidin-2-yl)-octahydropyrrolo[3,4-b]pyrrole

C11H13F3N4 — CID 44412314

IUPAC(3aS,6aS)-5-[4-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole
SMILESC1CN[C@H]2[C@@H]1CN(C2)C3=NC=CC(=N3)C(F)(F)F
InChIInChI=1S/C11H13F3N4/c12-11(13,14)9-2-4-16-10(17-9)18-5-7-1-3-15-8(7)6-18/h2,4,7-8,15H,1,3,5-6H2/t7-,8+/m0/s1
InChIKeyREYMEWVLBHCGCI-JGVFFNPUSA-N
MW258.24 g/mol
LogP1.40
Rot. Bonds1

About (3aS,6aS)-5-(4-(trifluoromethyl)pyrimidin-2-yl)-octahydropyrrolo[3,4-b]pyrrole

(3aS,6aS)-5-(4-(trifluoromethyl)pyrimidin-2-yl)-octahydropyrrolo[3,4-b]pyrrole (PubChem CID 44412314) has the molecular formula C11H13F3N4 and a molecular weight of 258.24 g/mol. Its IUPAC name is (3aS,6aS)-5-[4-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole.

Molecular Properties

Compound Name(3aS,6aS)-5-(4-(trifluoromethyl)pyrimidin-2-yl)-octahydropyrrolo[3,4-b]pyrrole
PubChem CID44412314
Molecular FormulaC11H13F3N4
Molecular Weight258.24 g/mol
Exact Mass258.11
IUPAC Name(3aS,6aS)-5-[4-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole
SMILESC1CN[C@H]2[C@@H]1CN(C2)C3=NC=CC(=N3)C(F)(F)F
InChIInChI=1S/C11H13F3N4/c12-11(13,14)9-2-4-16-10(17-9)18-5-7-1-3-15-8(7)6-18/h2,4,7-8,15H,1,3,5-6H2/t7-,8+/m0/s1
InChIKeyREYMEWVLBHCGCI-JGVFFNPUSA-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

Analyze (3aS,6aS)-5-(4-(trifluoromethyl)pyrimidin-2-yl)-octahydropyrrolo[3,4-b]pyrrole with MolForge

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Related Compounds

2-(Piperazin-1-yl)-4-(trifluoromethyl)pyrimidine
CID 2778334
(3aS,6aS)-1-(4-(trifluoromethyl)pyrimidin-2-yl)-octahydropyrrolo[3,4-b]pyrrole
CID 24849050
Rac-1-(4-(trifluoromethyl)pyrimidin-2-yl)-octahydropyrrolo[3,4-b]pyrrole
CID 44412150
(3aR,6aR)-1-(4-(trifluoromethyl)pyrimidin-2-yl)-octahydropyrrolo[3,4-b]pyrrole
CID 44412308
(2R,3aS,6aS)-2-methyl-1-(4-(trifluoromethyl)pyrimidin-2-yl)-octahydropyrrolo[3,4-b]pyrrole
CID 44412388
(2S,3aS,6aS)-2-methyl-1-(4-(trifluoromethyl)pyrimidin-2-yl)-octahydropyrrolo[3,4-b]pyrrole
CID 44412389
1-[4-(Trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane
CID 2782067
1-(4-Trifluoromethylpyrimidin-2-yl)piperidin-4-ylamine
CID 2796122
2-(Pyrrolidin-2-yl)-4-(trifluoromethyl)pyrimidine hydrochloride
CID 122156851
2-(Pyrrolidin-3-yl)-4-(trifluoromethyl)pyrimidine hydrochloride
CID 132327527
(3aR*,6aS*)-2-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]octahydropyrrolo[3,4-c]pyrrole
CID 56866073
N-(2-methylcyclopentyl)-4-(trifluoromethyl)pyrimidin-2-amine
CID 63372936

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-(4-(trifluoromethyl)pyrimidin-2-yl)-octahydropyrrolo[3,4-b]pyrrole?
The IUPAC name of (3aS,6aS)-5-(4-(trifluoromethyl)pyrimidin-2-yl)-octahydropyrrolo[3,4-b]pyrrole (CID 44412314) is (3aS,6aS)-5-[4-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole.
What is the SMILES notation for (3aS,6aS)-5-(4-(trifluoromethyl)pyrimidin-2-yl)-octahydropyrrolo[3,4-b]pyrrole?
The canonical SMILES for (3aS,6aS)-5-(4-(trifluoromethyl)pyrimidin-2-yl)-octahydropyrrolo[3,4-b]pyrrole is C1CN[C@H]2[C@@H]1CN(C2)C3=NC=CC(=N3)C(F)(F)F.
What is the InChIKey of (3aS,6aS)-5-(4-(trifluoromethyl)pyrimidin-2-yl)-octahydropyrrolo[3,4-b]pyrrole?
The InChIKey is REYMEWVLBHCGCI-JGVFFNPUSA-N. The full InChI is InChI=1S/C11H13F3N4/c12-11(13,14)9-2-4-16-10(17-9)18-5-7-1-3-15-8(7)6-18/h2,4,7-8,15H,1,3,5-6H2/t7-,8+/m0/s1.
What are the key properties of (3aS,6aS)-5-(4-(trifluoromethyl)pyrimidin-2-yl)-octahydropyrrolo[3,4-b]pyrrole?
(3aS,6aS)-5-(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 (3aS,6aS)-5-(4-(trifluoromethyl)pyrimidin-2-yl)-octahydropyrrolo[3,4-b]pyrrole is sourced from PubChem (CID 44412314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).