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

C26H26F4N2O7 — CID 24892284

IUPACmethyl (1S,3R,3aS,6aR)-5-ethyl-1-[4-(4-fluorophenyl)-3-methoxyphenyl]-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(F)cc4)c(OC)c3)N[C@@](C)(C(=O)OC)[C@H]2C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C24H25FN2O5.C2HF3O2/c1-5-27-21(28)18-19(22(27)29)24(2,23(30)32-4)26-20(18)14-8-11-16(17(12-14)31-3)13-6-9-15(25)10-7-13;3-2(4,5)1(6)7/h6-12,18-20,26H,5H2,1-4H3;(H,6,7)/t18-,19-,20-,24-;/m1./s1
InChIKeyFPLGQEIJTZBYIT-WRCDMPKQSA-N
MW554.49 g/mol
LogP3.33
Rot. Bonds5

About methyl (1S,3R,3aS,6aR)-5-ethyl-1-[4-(4-fluorophenyl)-3-methoxyphenyl]-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)-5-ethyl-1-[4-(4-fluorophenyl)-3-methoxyphenyl]-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 24892284) has the molecular formula C26H26F4N2O7 and a molecular weight of 554.49 g/mol. Its IUPAC name is methyl (1S,3R,3aS,6aR)-5-ethyl-1-[4-(4-fluorophenyl)-3-methoxyphenyl]-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)-5-ethyl-1-[4-(4-fluorophenyl)-3-methoxyphenyl]-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID24892284
Molecular FormulaC26H26F4N2O7
Molecular Weight554.49 g/mol
Exact Mass554.17
IUPAC Namemethyl (1S,3R,3aS,6aR)-5-ethyl-1-[4-(4-fluorophenyl)-3-methoxyphenyl]-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(F)cc4)c(OC)c3)N[C@@](C)(C(=O)OC)[C@H]2C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C24H25FN2O5.C2HF3O2/c1-5-27-21(28)18-19(22(27)29)24(2,23(30)32-4)26-20(18)14-8-11-16(17(12-14)31-3)13-6-9-15(25)10-7-13;3-2(4,5)1(6)7/h6-12,18-20,26H,5H2,1-4H3;(H,6,7)/t18-,19-,20-,24-;/m1./s1
InChIKeyFPLGQEIJTZBYIT-WRCDMPKQSA-N
XLogP3.33
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.49
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (1S,3R,3aS,6aR)-5-ethyl-1-[4-(4-fluorophenyl)-3-methoxyphenyl]-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)-5-ethyl-1-[4-(4-fluorophenyl)-3-methoxyphenyl]-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)-5-ethyl-1-[4-(4-fluorophenyl)-3-methoxyphenyl]-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid (CID 24892284) is methyl (1S,3R,3aS,6aR)-5-ethyl-1-[4-(4-fluorophenyl)-3-methoxyphenyl]-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)-5-ethyl-1-[4-(4-fluorophenyl)-3-methoxyphenyl]-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)-5-ethyl-1-[4-(4-fluorophenyl)-3-methoxyphenyl]-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(F)cc4)c(OC)c3)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)-5-ethyl-1-[4-(4-fluorophenyl)-3-methoxyphenyl]-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is FPLGQEIJTZBYIT-WRCDMPKQSA-N. The full InChI is InChI=1S/C24H25FN2O5.C2HF3O2/c1-5-27-21(28)18-19(22(27)29)24(2,23(30)32-4)26-20(18)14-8-11-16(17(12-14)31-3)13-6-9-15(25)10-7-13;3-2(4,5)1(6)7/h6-12,18-20,26H,5H2,1-4H3;(H,6,7)/t18-,19-,20-,24-;/m1./s1.
What are the key properties of methyl (1S,3R,3aS,6aR)-5-ethyl-1-[4-(4-fluorophenyl)-3-methoxyphenyl]-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)-5-ethyl-1-[4-(4-fluorophenyl)-3-methoxyphenyl]-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 554.49 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3R,3aS,6aR)-5-ethyl-1-[4-(4-fluorophenyl)-3-methoxyphenyl]-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 24892284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).