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

C21H20ClF3N2O4S — CID 71008940

IUPAC(3aR,7aS)-2-(2-chlorophenyl)sulfonyl-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)c3ccccc3Cl)C[C@H]2CCN1c1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C21H20ClF3N2O4S/c22-18-3-1-2-4-19(18)32(29,30)26-11-14-9-10-27(20(28)17(14)12-26)15-5-7-16(8-6-15)31-13-21(23,24)25/h1-8,14,17H,9-13H2/t14-,17+/m1/s1
InChIKeyJWCAWYZVCBQCHU-PBHICJAKSA-N
MW488.92 g/mol
LogP3.95
Rot. Bonds5

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

(3aR,7aS)-2-(2-chlorophenyl)sulfonyl-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one (PubChem CID 71008940) has the molecular formula C21H20ClF3N2O4S and a molecular weight of 488.92 g/mol. Its IUPAC name is (3aR,7aS)-2-(2-chlorophenyl)sulfonyl-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-(2-chlorophenyl)sulfonyl-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
PubChem CID71008940
Molecular FormulaC21H20ClF3N2O4S
Molecular Weight488.92 g/mol
Exact Mass488.08
IUPAC Name(3aR,7aS)-2-(2-chlorophenyl)sulfonyl-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)c3ccccc3Cl)C[C@H]2CCN1c1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C21H20ClF3N2O4S/c22-18-3-1-2-4-19(18)32(29,30)26-11-14-9-10-27(20(28)17(14)12-26)15-5-7-16(8-6-15)31-13-21(23,24)25/h1-8,14,17H,9-13H2/t14-,17+/m1/s1
InChIKeyJWCAWYZVCBQCHU-PBHICJAKSA-N
XLogP3.95
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.92
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aR,7aS)-2-(2-chlorophenyl)sulfonyl-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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Related Compounds

8-(2-Chlorophenylsulfonyl)-6-hydroxy-2-(4-(trifluoromethoxy)phenyl)-2,8-diazaspiro[4.5]decan-1-one
CID 56602660
(5RS,6RS)-8-(2-Chloro-benzenesulfonyl)-6-hydroxy-2-[4-((rac)-2,2,2-trifluoro-1-methyl-ethoxy)-phenyl]-2,8-diaza-spiro[4.5]decan-1-one
CID 56602715
8-(2-Chlorophenyl)sulfonyl-6-hydroxy-6-methyl-2-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[4.5]decan-1-one
CID 56602769
rac-8-(2-Chloro-benzenesulfonyl)-2-(4-trifluoromethoxy-phenyl)-2,8-diaza-spiro[4.5]decane-1,6-dione
CID 58056620
(3aS,7aR)-2-benzylsulfonyl-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 71008866
(3aS,7aR)-2-((2-Chlorophenyl)sulfonyl)-5-(4-(trifluoromethoxy)phenyl)hexahydro-1H-pyrrolo[3,4-c]pyridin-4(2H)-one
CID 71009015
(3aS,7aR)-2-(4-fluorophenyl)sulfonyl-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 71009021
(3aS,7aR)-2-(2-methylpropylsulfonyl)-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 71009110
(3aS,7aR)-2-(3-methylbutylsulfonyl)-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 71009112
(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
(3aR,7aS)-5-(4-(2,2,2-Trifluoroethoxy)phenyl)-2-((2-(trifluoromethoxy)phenyl)sulfonyl)hexahydro-1H-pyrrolo[3,4-c]pyridin-4(2H)-one
CID 71471341
(3aR,7aS)-5-[4-(2,2,2-trifluoroethoxy)phenyl]-2-[2-(trifluoromethyl)phenyl]sulfonyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 71471457

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2-(2-chlorophenyl)sulfonyl-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-(2-chlorophenyl)sulfonyl-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one (CID 71008940) is (3aR,7aS)-2-(2-chlorophenyl)sulfonyl-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-(2-chlorophenyl)sulfonyl-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-(2-chlorophenyl)sulfonyl-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)c3ccccc3Cl)C[C@H]2CCN1c1ccc(OCC(F)(F)F)cc1.
What is the InChIKey of (3aR,7aS)-2-(2-chlorophenyl)sulfonyl-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The InChIKey is JWCAWYZVCBQCHU-PBHICJAKSA-N. The full InChI is InChI=1S/C21H20ClF3N2O4S/c22-18-3-1-2-4-19(18)32(29,30)26-11-14-9-10-27(20(28)17(14)12-26)15-5-7-16(8-6-15)31-13-21(23,24)25/h1-8,14,17H,9-13H2/t14-,17+/m1/s1.
What are the key properties of (3aR,7aS)-2-(2-chlorophenyl)sulfonyl-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
(3aR,7aS)-2-(2-chlorophenyl)sulfonyl-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 488.92 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2-(2-chlorophenyl)sulfonyl-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 71008940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).