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

C17H23F3N4O3S — CID 170731386

IUPAC(3aR,6aS)-5-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-2-(oxan-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCc1nc(C(F)(F)F)ncc1S(=O)(=O)N1C[C@H]2CN(C3CCOCC3)C[C@H]2C1
InChIInChI=1S/C17H23F3N4O3S/c1-11-15(6-21-16(22-11)17(18,19)20)28(25,26)24-9-12-7-23(8-13(12)10-24)14-2-4-27-5-3-14/h6,12-14H,2-5,7-10H2,1H3/t12-,13+
InChIKeyIEZSELHMCWKKNI-BETUJISGSA-N
MW420.46 g/mol
LogP1.54
Rot. Bonds3

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

(3aR,6aS)-5-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-2-(oxan-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 170731386) has the molecular formula C17H23F3N4O3S and a molecular weight of 420.46 g/mol. Its IUPAC name is (3aR,6aS)-5-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-2-(oxan-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aR,6aS)-5-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-2-(oxan-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID170731386
Molecular FormulaC17H23F3N4O3S
Molecular Weight420.46 g/mol
Exact Mass420.14
IUPAC Name(3aR,6aS)-5-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-2-(oxan-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCc1nc(C(F)(F)F)ncc1S(=O)(=O)N1C[C@H]2CN(C3CCOCC3)C[C@H]2C1
InChIInChI=1S/C17H23F3N4O3S/c1-11-15(6-21-16(22-11)17(18,19)20)28(25,26)24-9-12-7-23(8-13(12)10-24)14-2-4-27-5-3-14/h6,12-14H,2-5,7-10H2,1H3/t12-,13+
InChIKeyIEZSELHMCWKKNI-BETUJISGSA-N
XLogP1.54
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-2-(oxan-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of (3aR,6aS)-5-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-2-(oxan-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (CID 170731386) is (3aR,6aS)-5-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-2-(oxan-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for (3aR,6aS)-5-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-2-(oxan-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for (3aR,6aS)-5-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-2-(oxan-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is Cc1nc(C(F)(F)F)ncc1S(=O)(=O)N1C[C@H]2CN(C3CCOCC3)C[C@H]2C1.
What is the InChIKey of (3aR,6aS)-5-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-2-(oxan-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is IEZSELHMCWKKNI-BETUJISGSA-N. The full InChI is InChI=1S/C17H23F3N4O3S/c1-11-15(6-21-16(22-11)17(18,19)20)28(25,26)24-9-12-7-23(8-13(12)10-24)14-2-4-27-5-3-14/h6,12-14H,2-5,7-10H2,1H3/t12-,13+.
What are the key properties of (3aR,6aS)-5-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-2-(oxan-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
(3aR,6aS)-5-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-2-(oxan-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole has a molecular weight of 420.46 g/mol, XLogP of 1.54, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-2-(oxan-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 170731386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).