(3aS,6aS)-1-[4-(trifluoromethyl)pyrimidin-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole

C11H13F3N4 — CID 24849050

IUPAC(3aS,6aS)-1-[4-(trifluoromethyl)pyrimidin-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
SMILESFC(F)(F)c1ccnc(N2CC[C@H]3CNC[C@H]32)n1
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+/m0/s1
InChIKeyLGUHTSNWHUTCTC-JGVFFNPUSA-N
MW258.25 g/mol
LogP1.29
Rot. Bonds1

About (3aS,6aS)-1-[4-(trifluoromethyl)pyrimidin-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole

(3aS,6aS)-1-[4-(trifluoromethyl)pyrimidin-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole (PubChem CID 24849050) has the molecular formula C11H13F3N4 and a molecular weight of 258.25 g/mol. Its IUPAC name is (3aS,6aS)-1-[4-(trifluoromethyl)pyrimidin-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole.

Molecular Properties

Compound Name(3aS,6aS)-1-[4-(trifluoromethyl)pyrimidin-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
PubChem CID24849050
Molecular FormulaC11H13F3N4
Molecular Weight258.25 g/mol
Exact Mass258.11
IUPAC Name(3aS,6aS)-1-[4-(trifluoromethyl)pyrimidin-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
SMILESFC(F)(F)c1ccnc(N2CC[C@H]3CNC[C@H]32)n1
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+/m0/s1
InChIKeyLGUHTSNWHUTCTC-JGVFFNPUSA-N
XLogP1.29
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.25
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,6aS)-1-[4-(trifluoromethyl)pyrimidin-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-1-[4-(trifluoromethyl)pyrimidin-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
The IUPAC name of (3aS,6aS)-1-[4-(trifluoromethyl)pyrimidin-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole (CID 24849050) is (3aS,6aS)-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 (3aS,6aS)-1-[4-(trifluoromethyl)pyrimidin-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
The canonical SMILES for (3aS,6aS)-1-[4-(trifluoromethyl)pyrimidin-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole is FC(F)(F)c1ccnc(N2CC[C@H]3CNC[C@H]32)n1.
What is the InChIKey of (3aS,6aS)-1-[4-(trifluoromethyl)pyrimidin-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
The InChIKey is LGUHTSNWHUTCTC-JGVFFNPUSA-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+/m0/s1.
What are the key properties of (3aS,6aS)-1-[4-(trifluoromethyl)pyrimidin-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
(3aS,6aS)-1-[4-(trifluoromethyl)pyrimidin-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole has a molecular weight of 258.25 g/mol, XLogP of 1.29, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-1-[4-(trifluoromethyl)pyrimidin-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole is sourced from PubChem (CID 24849050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).