(3aS,6aS)-5-[5-(trifluoromethoxy)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

C12H14F3N3O — CID 169122874

IUPAC(3aS,6aS)-5-[5-(trifluoromethoxy)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESFC(F)(F)Oc1ccc(N2C[C@@H]3CNC[C@H]3C2)nc1
InChIInChI=1S/C12H14F3N3O/c13-12(14,15)19-10-1-2-11(17-5-10)18-6-8-3-16-4-9(8)7-18/h1-2,5,8-9,16H,3-4,6-7H2/t8-,9-/m0/s1
InChIKeyGGWSZGJZAAQQMY-IUCAKERBSA-N
MW273.26 g/mol
LogP1.64
Rot. Bonds2

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

(3aS,6aS)-5-[5-(trifluoromethoxy)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 169122874) has the molecular formula C12H14F3N3O and a molecular weight of 273.26 g/mol. Its IUPAC name is (3aS,6aS)-5-[5-(trifluoromethoxy)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aS,6aS)-5-[5-(trifluoromethoxy)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID169122874
Molecular FormulaC12H14F3N3O
Molecular Weight273.26 g/mol
Exact Mass273.11
IUPAC Name(3aS,6aS)-5-[5-(trifluoromethoxy)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESFC(F)(F)Oc1ccc(N2C[C@@H]3CNC[C@H]3C2)nc1
InChIInChI=1S/C12H14F3N3O/c13-12(14,15)19-10-1-2-11(17-5-10)18-6-8-3-16-4-9(8)7-18/h1-2,5,8-9,16H,3-4,6-7H2/t8-,9-/m0/s1
InChIKeyGGWSZGJZAAQQMY-IUCAKERBSA-N
XLogP1.64
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.26
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-[5-(trifluoromethoxy)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of (3aS,6aS)-5-[5-(trifluoromethoxy)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 169122874) is (3aS,6aS)-5-[5-(trifluoromethoxy)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for (3aS,6aS)-5-[5-(trifluoromethoxy)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for (3aS,6aS)-5-[5-(trifluoromethoxy)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is FC(F)(F)Oc1ccc(N2C[C@@H]3CNC[C@H]3C2)nc1.
What is the InChIKey of (3aS,6aS)-5-[5-(trifluoromethoxy)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is GGWSZGJZAAQQMY-IUCAKERBSA-N. The full InChI is InChI=1S/C12H14F3N3O/c13-12(14,15)19-10-1-2-11(17-5-10)18-6-8-3-16-4-9(8)7-18/h1-2,5,8-9,16H,3-4,6-7H2/t8-,9-/m0/s1.
What are the key properties of (3aS,6aS)-5-[5-(trifluoromethoxy)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
(3aS,6aS)-5-[5-(trifluoromethoxy)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 273.26 g/mol, XLogP of 1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-[5-(trifluoromethoxy)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 169122874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).