(3aR,6aR)-5-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-2-(oxan-4-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

C18H25F3N4O3S — CID 170731526

IUPAC(3aR,6aR)-5-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-2-(oxan-4-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCc1nc(C(F)(F)F)ncc1S(=O)(=O)N1C[C@H]2CN(CC3CCOCC3)C[C@@H]2C1
InChIInChI=1S/C18H25F3N4O3S/c1-12-16(6-22-17(23-12)18(19,20)21)29(26,27)25-10-14-8-24(9-15(14)11-25)7-13-2-4-28-5-3-13/h6,13-15H,2-5,7-11H2,1H3/t14-,15-/m1/s1
InChIKeyUWJIKVVVLWRNBL-HUUCEWRRSA-N
MW434.48 g/mol
LogP1.78
Rot. Bonds4

About (3aR,6aR)-5-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-2-(oxan-4-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

(3aR,6aR)-5-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-2-(oxan-4-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 170731526) has the molecular formula C18H25F3N4O3S and a molecular weight of 434.48 g/mol. Its IUPAC name is (3aR,6aR)-5-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-2-(oxan-4-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aR,6aR)-5-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-2-(oxan-4-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID170731526
Molecular FormulaC18H25F3N4O3S
Molecular Weight434.48 g/mol
Exact Mass434.16
IUPAC Name(3aR,6aR)-5-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-2-(oxan-4-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCc1nc(C(F)(F)F)ncc1S(=O)(=O)N1C[C@H]2CN(CC3CCOCC3)C[C@@H]2C1
InChIInChI=1S/C18H25F3N4O3S/c1-12-16(6-22-17(23-12)18(19,20)21)29(26,27)25-10-14-8-24(9-15(14)11-25)7-13-2-4-28-5-3-13/h6,13-15H,2-5,7-11H2,1H3/t14-,15-/m1/s1
InChIKeyUWJIKVVVLWRNBL-HUUCEWRRSA-N
XLogP1.78
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3aR,6aR)-5-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-2-(oxan-4-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-2-(oxan-4-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of (3aR,6aR)-5-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-2-(oxan-4-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (CID 170731526) is (3aR,6aR)-5-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-2-(oxan-4-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for (3aR,6aR)-5-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-2-(oxan-4-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for (3aR,6aR)-5-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-2-(oxan-4-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is Cc1nc(C(F)(F)F)ncc1S(=O)(=O)N1C[C@H]2CN(CC3CCOCC3)C[C@@H]2C1.
What is the InChIKey of (3aR,6aR)-5-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-2-(oxan-4-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is UWJIKVVVLWRNBL-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H25F3N4O3S/c1-12-16(6-22-17(23-12)18(19,20)21)29(26,27)25-10-14-8-24(9-15(14)11-25)7-13-2-4-28-5-3-13/h6,13-15H,2-5,7-11H2,1H3/t14-,15-/m1/s1.
What are the key properties of (3aR,6aR)-5-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-2-(oxan-4-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
(3aR,6aR)-5-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-2-(oxan-4-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole has a molecular weight of 434.48 g/mol, XLogP of 1.78, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-5-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-2-(oxan-4-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 170731526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).