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

C27H28F4N2O6 — CID 24892274

IUPACmethyl (1S,3R,3aS,6aR)-1-[4-(4-fluorophenyl)phenyl]-5-methyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)[C@]1(CC(C)C)N[C@H](c2ccc(-c3ccc(F)cc3)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C25H27FN2O4.C2HF3O2/c1-14(2)13-25(24(31)32-4)20-19(22(29)28(3)23(20)30)21(27-25)17-7-5-15(6-8-17)16-9-11-18(26)12-10-16;3-2(4,5)1(6)7/h5-12,14,19-21,27H,13H2,1-4H3;(H,6,7)/t19-,20-,21-,25-;/m1./s1
InChIKeyGVIMDZRFMPJZKT-KPVJYDMTSA-N
MW552.52 g/mol
LogP3.96
Rot. Bonds5

About methyl (1S,3R,3aS,6aR)-1-[4-(4-fluorophenyl)phenyl]-5-methyl-3-(2-methylpropyl)-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-(4-fluorophenyl)phenyl]-5-methyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 24892274) has the molecular formula C27H28F4N2O6 and a molecular weight of 552.52 g/mol. Its IUPAC name is methyl (1S,3R,3aS,6aR)-1-[4-(4-fluorophenyl)phenyl]-5-methyl-3-(2-methylpropyl)-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-(4-fluorophenyl)phenyl]-5-methyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID24892274
Molecular FormulaC27H28F4N2O6
Molecular Weight552.52 g/mol
Exact Mass552.19
IUPAC Namemethyl (1S,3R,3aS,6aR)-1-[4-(4-fluorophenyl)phenyl]-5-methyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)[C@]1(CC(C)C)N[C@H](c2ccc(-c3ccc(F)cc3)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C25H27FN2O4.C2HF3O2/c1-14(2)13-25(24(31)32-4)20-19(22(29)28(3)23(20)30)21(27-25)17-7-5-15(6-8-17)16-9-11-18(26)12-10-16;3-2(4,5)1(6)7/h5-12,14,19-21,27H,13H2,1-4H3;(H,6,7)/t19-,20-,21-,25-;/m1./s1
InChIKeyGVIMDZRFMPJZKT-KPVJYDMTSA-N
XLogP3.96
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.52
LogP ≤ 53.96
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-(4-fluorophenyl)phenyl]-5-methyl-3-(2-methylpropyl)-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-(4-fluorophenyl)phenyl]-5-methyl-3-(2-methylpropyl)-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-(4-fluorophenyl)phenyl]-5-methyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid (CID 24892274) is methyl (1S,3R,3aS,6aR)-1-[4-(4-fluorophenyl)phenyl]-5-methyl-3-(2-methylpropyl)-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-(4-fluorophenyl)phenyl]-5-methyl-3-(2-methylpropyl)-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-(4-fluorophenyl)phenyl]-5-methyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid is COC(=O)[C@]1(CC(C)C)N[C@H](c2ccc(-c3ccc(F)cc3)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-(4-fluorophenyl)phenyl]-5-methyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is GVIMDZRFMPJZKT-KPVJYDMTSA-N. The full InChI is InChI=1S/C25H27FN2O4.C2HF3O2/c1-14(2)13-25(24(31)32-4)20-19(22(29)28(3)23(20)30)21(27-25)17-7-5-15(6-8-17)16-9-11-18(26)12-10-16;3-2(4,5)1(6)7/h5-12,14,19-21,27H,13H2,1-4H3;(H,6,7)/t19-,20-,21-,25-;/m1./s1.
What are the key properties of methyl (1S,3R,3aS,6aR)-1-[4-(4-fluorophenyl)phenyl]-5-methyl-3-(2-methylpropyl)-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-(4-fluorophenyl)phenyl]-5-methyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 552.52 g/mol, XLogP of 3.96, 5 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-(4-fluorophenyl)phenyl]-5-methyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 24892274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).