methyl (1S,3R,3aS,6aR)-1-[4-(3-chlorophenyl)phenyl]-3,5-dimethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid

C24H22ClF3N2O6 — CID 53312856

IUPACmethyl (1S,3R,3aS,6aR)-1-[4-(3-chlorophenyl)phenyl]-3,5-dimethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)[C@]1(C)N[C@H](c2ccc(-c3cccc(Cl)c3)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C22H21ClN2O4.C2HF3O2/c1-22(21(28)29-3)17-16(19(26)25(2)20(17)27)18(24-22)13-9-7-12(8-10-13)14-5-4-6-15(23)11-14;3-2(4,5)1(6)7/h4-11,16-18,24H,1-3H3;(H,6,7)/t16-,17-,18-,22-;/m1./s1
InChIKeyWRZXTAPASLYNIO-IFLGGYHBSA-N
MW526.90 g/mol
LogP3.45
Rot. Bonds3

About methyl (1S,3R,3aS,6aR)-1-[4-(3-chlorophenyl)phenyl]-3,5-dimethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid

methyl (1S,3R,3aS,6aR)-1-[4-(3-chlorophenyl)phenyl]-3,5-dimethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 53312856) has the molecular formula C24H22ClF3N2O6 and a molecular weight of 526.90 g/mol. Its IUPAC name is methyl (1S,3R,3aS,6aR)-1-[4-(3-chlorophenyl)phenyl]-3,5-dimethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl (1S,3R,3aS,6aR)-1-[4-(3-chlorophenyl)phenyl]-3,5-dimethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID53312856
Molecular FormulaC24H22ClF3N2O6
Molecular Weight526.90 g/mol
Exact Mass526.11
IUPAC Namemethyl (1S,3R,3aS,6aR)-1-[4-(3-chlorophenyl)phenyl]-3,5-dimethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)[C@]1(C)N[C@H](c2ccc(-c3cccc(Cl)c3)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C22H21ClN2O4.C2HF3O2/c1-22(21(28)29-3)17-16(19(26)25(2)20(17)27)18(24-22)13-9-7-12(8-10-13)14-5-4-6-15(23)11-14;3-2(4,5)1(6)7/h4-11,16-18,24H,1-3H3;(H,6,7)/t16-,17-,18-,22-;/m1./s1
InChIKeyWRZXTAPASLYNIO-IFLGGYHBSA-N
XLogP3.45
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.90
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze methyl (1S,3R,3aS,6aR)-1-[4-(3-chlorophenyl)phenyl]-3,5-dimethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,3R,3aS,6aR)-1-[4-(3-chlorophenyl)phenyl]-3,5-dimethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl (1S,3R,3aS,6aR)-1-[4-(3-chlorophenyl)phenyl]-3,5-dimethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid (CID 53312856) is methyl (1S,3R,3aS,6aR)-1-[4-(3-chlorophenyl)phenyl]-3,5-dimethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl (1S,3R,3aS,6aR)-1-[4-(3-chlorophenyl)phenyl]-3,5-dimethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl (1S,3R,3aS,6aR)-1-[4-(3-chlorophenyl)phenyl]-3,5-dimethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid is COC(=O)[C@]1(C)N[C@H](c2ccc(-c3cccc(Cl)c3)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21.O=C(O)C(F)(F)F.
What is the InChIKey of methyl (1S,3R,3aS,6aR)-1-[4-(3-chlorophenyl)phenyl]-3,5-dimethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is WRZXTAPASLYNIO-IFLGGYHBSA-N. The full InChI is InChI=1S/C22H21ClN2O4.C2HF3O2/c1-22(21(28)29-3)17-16(19(26)25(2)20(17)27)18(24-22)13-9-7-12(8-10-13)14-5-4-6-15(23)11-14;3-2(4,5)1(6)7/h4-11,16-18,24H,1-3H3;(H,6,7)/t16-,17-,18-,22-;/m1./s1.
What are the key properties of methyl (1S,3R,3aS,6aR)-1-[4-(3-chlorophenyl)phenyl]-3,5-dimethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid?
methyl (1S,3R,3aS,6aR)-1-[4-(3-chlorophenyl)phenyl]-3,5-dimethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 526.90 g/mol, XLogP of 3.45, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3R,3aS,6aR)-1-[4-(3-chlorophenyl)phenyl]-3,5-dimethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53312856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).