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

C20H18ClF3N2O4S — CID 71009015

IUPAC(3aS,7aR)-2-(2-chlorophenyl)sulfonyl-5-[4-(trifluoromethoxy)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(OC(F)(F)F)cc1
InChIInChI=1S/C20H18ClF3N2O4S/c21-17-3-1-2-4-18(17)31(28,29)25-11-13-9-10-26(19(27)16(13)12-25)14-5-7-15(8-6-14)30-20(22,23)24/h1-8,13,16H,9-12H2/t13-,16+/m0/s1
InChIKeyIOHFWOZJENTFLA-XJKSGUPXSA-N
MW474.89 g/mol
LogP3.91
Rot. Bonds4

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

(3aS,7aR)-2-(2-chlorophenyl)sulfonyl-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one (PubChem CID 71009015) has the molecular formula C20H18ClF3N2O4S and a molecular weight of 474.89 g/mol. Its IUPAC name is (3aS,7aR)-2-(2-chlorophenyl)sulfonyl-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one.

Molecular Properties

Compound Name(3aS,7aR)-2-(2-chlorophenyl)sulfonyl-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
PubChem CID71009015
Molecular FormulaC20H18ClF3N2O4S
Molecular Weight474.89 g/mol
Exact Mass474.06
IUPAC Name(3aS,7aR)-2-(2-chlorophenyl)sulfonyl-5-[4-(trifluoromethoxy)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(OC(F)(F)F)cc1
InChIInChI=1S/C20H18ClF3N2O4S/c21-17-3-1-2-4-18(17)31(28,29)25-11-13-9-10-26(19(27)16(13)12-25)14-5-7-15(8-6-14)30-20(22,23)24/h1-8,13,16H,9-12H2/t13-,16+/m0/s1
InChIKeyIOHFWOZJENTFLA-XJKSGUPXSA-N
XLogP3.91
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.89
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aS,7aR)-2-(2-chlorophenyl)sulfonyl-5-[4-(trifluoromethoxy)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
2-Chloro-N-[(3aR,6aS)-1-oxo-2-(4-trifluoromethoxy-phenyl)-octahydro-cyclopenta[c]pyrrol-5-yl]-benzenesulfonamide
CID 71008795
(3aS,7aR)-2-benzylsulfonyl-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 71008866
(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
(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

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-2-(2-chlorophenyl)sulfonyl-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The IUPAC name of (3aS,7aR)-2-(2-chlorophenyl)sulfonyl-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one (CID 71009015) is (3aS,7aR)-2-(2-chlorophenyl)sulfonyl-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one.
What is the SMILES notation for (3aS,7aR)-2-(2-chlorophenyl)sulfonyl-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The canonical SMILES for (3aS,7aR)-2-(2-chlorophenyl)sulfonyl-5-[4-(trifluoromethoxy)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(OC(F)(F)F)cc1.
What is the InChIKey of (3aS,7aR)-2-(2-chlorophenyl)sulfonyl-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The InChIKey is IOHFWOZJENTFLA-XJKSGUPXSA-N. The full InChI is InChI=1S/C20H18ClF3N2O4S/c21-17-3-1-2-4-18(17)31(28,29)25-11-13-9-10-26(19(27)16(13)12-25)14-5-7-15(8-6-14)30-20(22,23)24/h1-8,13,16H,9-12H2/t13-,16+/m0/s1.
What are the key properties of (3aS,7aR)-2-(2-chlorophenyl)sulfonyl-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
(3aS,7aR)-2-(2-chlorophenyl)sulfonyl-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one has a molecular weight of 474.89 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-2-(2-chlorophenyl)sulfonyl-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one is sourced from PubChem (CID 71009015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).