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

C21H21F3N2O4S — CID 71009155

IUPAC(3aR,7aS)-2-(benzenesulfonyl)-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
SMILESO=C1[C@H]2CN(S(=O)(=O)c3ccccc3)C[C@H]2CCN1c1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C21H21F3N2O4S/c22-21(23,24)14-30-17-8-6-16(7-9-17)26-11-10-15-12-25(13-19(15)20(26)27)31(28,29)18-4-2-1-3-5-18/h1-9,15,19H,10-14H2/t15-,19+/m1/s1
InChIKeyQLGSFDRAOBTLSJ-BEFAXECRSA-N
MW454.47 g/mol
LogP3.30
Rot. Bonds5

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

(3aR,7aS)-2-(benzenesulfonyl)-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one (PubChem CID 71009155) has the molecular formula C21H21F3N2O4S and a molecular weight of 454.47 g/mol. Its IUPAC name is (3aR,7aS)-2-(benzenesulfonyl)-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one.

Molecular Properties

Compound Name(3aR,7aS)-2-(benzenesulfonyl)-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
PubChem CID71009155
Molecular FormulaC21H21F3N2O4S
Molecular Weight454.47 g/mol
Exact Mass454.12
IUPAC Name(3aR,7aS)-2-(benzenesulfonyl)-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
SMILESO=C1[C@H]2CN(S(=O)(=O)c3ccccc3)C[C@H]2CCN1c1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C21H21F3N2O4S/c22-21(23,24)14-30-17-8-6-16(7-9-17)26-11-10-15-12-25(13-19(15)20(26)27)31(28,29)18-4-2-1-3-5-18/h1-9,15,19H,10-14H2/t15-,19+/m1/s1
InChIKeyQLGSFDRAOBTLSJ-BEFAXECRSA-N
XLogP3.30
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.47
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aR,7aS)-2-(benzenesulfonyl)-5-[4-(2,2,2-trifluoroethoxy)phenyl]-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)-2-(benzenesulfonyl)-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The IUPAC name of (3aR,7aS)-2-(benzenesulfonyl)-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one (CID 71009155) is (3aR,7aS)-2-(benzenesulfonyl)-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one.
What is the SMILES notation for (3aR,7aS)-2-(benzenesulfonyl)-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The canonical SMILES for (3aR,7aS)-2-(benzenesulfonyl)-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one is O=C1[C@H]2CN(S(=O)(=O)c3ccccc3)C[C@H]2CCN1c1ccc(OCC(F)(F)F)cc1.
What is the InChIKey of (3aR,7aS)-2-(benzenesulfonyl)-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The InChIKey is QLGSFDRAOBTLSJ-BEFAXECRSA-N. The full InChI is InChI=1S/C21H21F3N2O4S/c22-21(23,24)14-30-17-8-6-16(7-9-17)26-11-10-15-12-25(13-19(15)20(26)27)31(28,29)18-4-2-1-3-5-18/h1-9,15,19H,10-14H2/t15-,19+/m1/s1.
What are the key properties of (3aR,7aS)-2-(benzenesulfonyl)-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
(3aR,7aS)-2-(benzenesulfonyl)-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one has a molecular weight of 454.47 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2-(benzenesulfonyl)-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one is sourced from PubChem (CID 71009155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).