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

C11H14ClF3N4 — CID 171100053

IUPAC(3aS,6aS)-4-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole;hydrochloride
SMILESCl.FC(F)(F)c1cnc(N2CC[C@@H]3NCC[C@@H]32)nc1
InChIInChI=1S/C11H13F3N4.ClH/c12-11(13,14)7-5-16-10(17-6-7)18-4-2-8-9(18)1-3-15-8;/h5-6,8-9,15H,1-4H2;1H/t8-,9-;/m0./s1
InChIKeyVQUDDAASIYYKIH-OZZZDHQUSA-N
MW294.71 g/mol
LogP1.86
Rot. Bonds1

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

(3aS,6aS)-4-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole;hydrochloride (PubChem CID 171100053) has the molecular formula C11H14ClF3N4 and a molecular weight of 294.71 g/mol. Its IUPAC name is (3aS,6aS)-4-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole;hydrochloride.

Molecular Properties

Compound Name(3aS,6aS)-4-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole;hydrochloride
PubChem CID171100053
Molecular FormulaC11H14ClF3N4
Molecular Weight294.71 g/mol
Exact Mass294.09
IUPAC Name(3aS,6aS)-4-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole;hydrochloride
SMILESCl.FC(F)(F)c1cnc(N2CC[C@@H]3NCC[C@@H]32)nc1
InChIInChI=1S/C11H13F3N4.ClH/c12-11(13,14)7-5-16-10(17-6-7)18-4-2-8-9(18)1-3-15-8;/h5-6,8-9,15H,1-4H2;1H/t8-,9-;/m0./s1
InChIKeyVQUDDAASIYYKIH-OZZZDHQUSA-N
XLogP1.86
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.71
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-4-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole;hydrochloride?
The IUPAC name of (3aS,6aS)-4-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole;hydrochloride (CID 171100053) is (3aS,6aS)-4-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole;hydrochloride.
What is the SMILES notation for (3aS,6aS)-4-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole;hydrochloride?
The canonical SMILES for (3aS,6aS)-4-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole;hydrochloride is Cl.FC(F)(F)c1cnc(N2CC[C@@H]3NCC[C@@H]32)nc1.
What is the InChIKey of (3aS,6aS)-4-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole;hydrochloride?
The InChIKey is VQUDDAASIYYKIH-OZZZDHQUSA-N. The full InChI is InChI=1S/C11H13F3N4.ClH/c12-11(13,14)7-5-16-10(17-6-7)18-4-2-8-9(18)1-3-15-8;/h5-6,8-9,15H,1-4H2;1H/t8-,9-;/m0./s1.
What are the key properties of (3aS,6aS)-4-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole;hydrochloride?
(3aS,6aS)-4-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole;hydrochloride has a molecular weight of 294.71 g/mol, XLogP of 1.86, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-4-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole;hydrochloride is sourced from PubChem (CID 171100053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).