(3aR,7aS)-5-[4-(2,2,2-trifluoroethoxy)phenyl]-2-[2-(trifluoromethoxy)phenyl]sulfonyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one

C22H20F6N2O5S — CID 71471341

IUPAC(3aR,7aS)-5-[4-(2,2,2-trifluoroethoxy)phenyl]-2-[2-(trifluoromethoxy)phenyl]sulfonyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
SMILESO=C1[C@H]2CN(S(=O)(=O)c3ccccc3OC(F)(F)F)C[C@H]2CCN1c1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C22H20F6N2O5S/c23-21(24,25)13-34-16-7-5-15(6-8-16)30-10-9-14-11-29(12-17(14)20(30)31)36(32,33)19-4-2-1-3-18(19)35-22(26,27)28/h1-8,14,17H,9-13H2/t14-,17+/m1/s1
InChIKeyOOPXPUHSUWIQHN-PBHICJAKSA-N
MW538.47 g/mol
LogP4.20
Rot. Bonds6

About (3aR,7aS)-5-[4-(2,2,2-trifluoroethoxy)phenyl]-2-[2-(trifluoromethoxy)phenyl]sulfonyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one

(3aR,7aS)-5-[4-(2,2,2-trifluoroethoxy)phenyl]-2-[2-(trifluoromethoxy)phenyl]sulfonyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one (PubChem CID 71471341) has the molecular formula C22H20F6N2O5S and a molecular weight of 538.47 g/mol. Its IUPAC name is (3aR,7aS)-5-[4-(2,2,2-trifluoroethoxy)phenyl]-2-[2-(trifluoromethoxy)phenyl]sulfonyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one.

Molecular Properties

Compound Name(3aR,7aS)-5-[4-(2,2,2-trifluoroethoxy)phenyl]-2-[2-(trifluoromethoxy)phenyl]sulfonyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
PubChem CID71471341
Molecular FormulaC22H20F6N2O5S
Molecular Weight538.47 g/mol
Exact Mass538.10
IUPAC Name(3aR,7aS)-5-[4-(2,2,2-trifluoroethoxy)phenyl]-2-[2-(trifluoromethoxy)phenyl]sulfonyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
SMILESO=C1[C@H]2CN(S(=O)(=O)c3ccccc3OC(F)(F)F)C[C@H]2CCN1c1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C22H20F6N2O5S/c23-21(24,25)13-34-16-7-5-15(6-8-16)30-10-9-14-11-29(12-17(14)20(30)31)36(32,33)19-4-2-1-3-18(19)35-22(26,27)28/h1-8,14,17H,9-13H2/t14-,17+/m1/s1
InChIKeyOOPXPUHSUWIQHN-PBHICJAKSA-N
XLogP4.20
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.47
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aR,7aS)-5-[4-(2,2,2-trifluoroethoxy)phenyl]-2-[2-(trifluoromethoxy)phenyl]sulfonyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-5-[4-(2,2,2-trifluoroethoxy)phenyl]-2-[2-(trifluoromethoxy)phenyl]sulfonyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The IUPAC name of (3aR,7aS)-5-[4-(2,2,2-trifluoroethoxy)phenyl]-2-[2-(trifluoromethoxy)phenyl]sulfonyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one (CID 71471341) is (3aR,7aS)-5-[4-(2,2,2-trifluoroethoxy)phenyl]-2-[2-(trifluoromethoxy)phenyl]sulfonyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one.
What is the SMILES notation for (3aR,7aS)-5-[4-(2,2,2-trifluoroethoxy)phenyl]-2-[2-(trifluoromethoxy)phenyl]sulfonyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The canonical SMILES for (3aR,7aS)-5-[4-(2,2,2-trifluoroethoxy)phenyl]-2-[2-(trifluoromethoxy)phenyl]sulfonyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one is O=C1[C@H]2CN(S(=O)(=O)c3ccccc3OC(F)(F)F)C[C@H]2CCN1c1ccc(OCC(F)(F)F)cc1.
What is the InChIKey of (3aR,7aS)-5-[4-(2,2,2-trifluoroethoxy)phenyl]-2-[2-(trifluoromethoxy)phenyl]sulfonyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The InChIKey is OOPXPUHSUWIQHN-PBHICJAKSA-N. The full InChI is InChI=1S/C22H20F6N2O5S/c23-21(24,25)13-34-16-7-5-15(6-8-16)30-10-9-14-11-29(12-17(14)20(30)31)36(32,33)19-4-2-1-3-18(19)35-22(26,27)28/h1-8,14,17H,9-13H2/t14-,17+/m1/s1.
What are the key properties of (3aR,7aS)-5-[4-(2,2,2-trifluoroethoxy)phenyl]-2-[2-(trifluoromethoxy)phenyl]sulfonyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
(3aR,7aS)-5-[4-(2,2,2-trifluoroethoxy)phenyl]-2-[2-(trifluoromethoxy)phenyl]sulfonyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one has a molecular weight of 538.47 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-5-[4-(2,2,2-trifluoroethoxy)phenyl]-2-[2-(trifluoromethoxy)phenyl]sulfonyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one is sourced from PubChem (CID 71471341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).