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

C25H23Cl2F3N2O6 — CID 24892295

IUPACmethyl (1S,3R,3aS,6aR)-1-[4-(3,4-dichlorophenyl)phenyl]-5-ethyl-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCN1C(=O)[C@H]2[C@@H](c3ccc(-c4ccc(Cl)c(Cl)c4)cc3)N[C@@](C)(C(=O)OC)[C@H]2C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C23H22Cl2N2O4.C2HF3O2/c1-4-27-20(28)17-18(21(27)29)23(2,22(30)31-3)26-19(17)13-7-5-12(6-8-13)14-9-10-15(24)16(25)11-14;3-2(4,5)1(6)7/h5-11,17-19,26H,4H2,1-3H3;(H,6,7)/t17-,18-,19-,23-;/m1./s1
InChIKeyZFDBTKCZWZQRIB-PLRMZIDKSA-N
MW575.37 g/mol
LogP4.49
Rot. Bonds4

About methyl (1S,3R,3aS,6aR)-1-[4-(3,4-dichlorophenyl)phenyl]-5-ethyl-3-methyl-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-(3,4-dichlorophenyl)phenyl]-5-ethyl-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 24892295) has the molecular formula C25H23Cl2F3N2O6 and a molecular weight of 575.37 g/mol. Its IUPAC name is methyl (1S,3R,3aS,6aR)-1-[4-(3,4-dichlorophenyl)phenyl]-5-ethyl-3-methyl-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-(3,4-dichlorophenyl)phenyl]-5-ethyl-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID24892295
Molecular FormulaC25H23Cl2F3N2O6
Molecular Weight575.37 g/mol
Exact Mass574.09
IUPAC Namemethyl (1S,3R,3aS,6aR)-1-[4-(3,4-dichlorophenyl)phenyl]-5-ethyl-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCN1C(=O)[C@H]2[C@@H](c3ccc(-c4ccc(Cl)c(Cl)c4)cc3)N[C@@](C)(C(=O)OC)[C@H]2C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C23H22Cl2N2O4.C2HF3O2/c1-4-27-20(28)17-18(21(27)29)23(2,22(30)31-3)26-19(17)13-7-5-12(6-8-13)14-9-10-15(24)16(25)11-14;3-2(4,5)1(6)7/h5-11,17-19,26H,4H2,1-3H3;(H,6,7)/t17-,18-,19-,23-;/m1./s1
InChIKeyZFDBTKCZWZQRIB-PLRMZIDKSA-N
XLogP4.49
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.37
LogP ≤ 54.49
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-(3,4-dichlorophenyl)phenyl]-5-ethyl-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3R,3aS,6aR)-1-[4-(3,4-dichlorophenyl)phenyl]-5-ethyl-3-methyl-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-(3,4-dichlorophenyl)phenyl]-5-ethyl-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid (CID 24892295) is methyl (1S,3R,3aS,6aR)-1-[4-(3,4-dichlorophenyl)phenyl]-5-ethyl-3-methyl-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-(3,4-dichlorophenyl)phenyl]-5-ethyl-3-methyl-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-(3,4-dichlorophenyl)phenyl]-5-ethyl-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid is CCN1C(=O)[C@H]2[C@@H](c3ccc(-c4ccc(Cl)c(Cl)c4)cc3)N[C@@](C)(C(=O)OC)[C@H]2C1=O.O=C(O)C(F)(F)F.
What is the InChIKey of methyl (1S,3R,3aS,6aR)-1-[4-(3,4-dichlorophenyl)phenyl]-5-ethyl-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is ZFDBTKCZWZQRIB-PLRMZIDKSA-N. The full InChI is InChI=1S/C23H22Cl2N2O4.C2HF3O2/c1-4-27-20(28)17-18(21(27)29)23(2,22(30)31-3)26-19(17)13-7-5-12(6-8-13)14-9-10-15(24)16(25)11-14;3-2(4,5)1(6)7/h5-11,17-19,26H,4H2,1-3H3;(H,6,7)/t17-,18-,19-,23-;/m1./s1.
What are the key properties of methyl (1S,3R,3aS,6aR)-1-[4-(3,4-dichlorophenyl)phenyl]-5-ethyl-3-methyl-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-(3,4-dichlorophenyl)phenyl]-5-ethyl-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 575.37 g/mol, XLogP of 4.49, 4 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-(3,4-dichlorophenyl)phenyl]-5-ethyl-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 24892295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).