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

C32H29Cl2F3N2O7 — CID 24892442

IUPACmethyl (1S,3R,3aS,6aR)-3-benzyl-1-[4-(3,4-dichlorophenyl)-3-methoxyphenyl]-5-ethyl-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)c(OC)c3)N[C@@](Cc3ccccc3)(C(=O)OC)[C@H]2C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C30H28Cl2N2O5.C2HF3O2/c1-4-34-27(35)24-25(28(34)36)30(29(37)39-3,16-17-8-6-5-7-9-17)33-26(24)19-10-12-20(23(15-19)38-2)18-11-13-21(31)22(32)14-18;3-2(4,5)1(6)7/h5-15,24-26,33H,4,16H2,1-3H3;(H,6,7)/t24-,25-,26-,30-;/m1./s1
InChIKeyVFVWSZIRHHNANQ-PFYULWQUSA-N
MW681.49 g/mol
LogP5.72
Rot. Bonds7

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

methyl (1S,3R,3aS,6aR)-3-benzyl-1-[4-(3,4-dichlorophenyl)-3-methoxyphenyl]-5-ethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 24892442) has the molecular formula C32H29Cl2F3N2O7 and a molecular weight of 681.49 g/mol. Its IUPAC name is methyl (1S,3R,3aS,6aR)-3-benzyl-1-[4-(3,4-dichlorophenyl)-3-methoxyphenyl]-5-ethyl-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)-3-benzyl-1-[4-(3,4-dichlorophenyl)-3-methoxyphenyl]-5-ethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID24892442
Molecular FormulaC32H29Cl2F3N2O7
Molecular Weight681.49 g/mol
Exact Mass680.13
IUPAC Namemethyl (1S,3R,3aS,6aR)-3-benzyl-1-[4-(3,4-dichlorophenyl)-3-methoxyphenyl]-5-ethyl-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)c(OC)c3)N[C@@](Cc3ccccc3)(C(=O)OC)[C@H]2C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C30H28Cl2N2O5.C2HF3O2/c1-4-34-27(35)24-25(28(34)36)30(29(37)39-3,16-17-8-6-5-7-9-17)33-26(24)19-10-12-20(23(15-19)38-2)18-11-13-21(31)22(32)14-18;3-2(4,5)1(6)7/h5-15,24-26,33H,4,16H2,1-3H3;(H,6,7)/t24-,25-,26-,30-;/m1./s1
InChIKeyVFVWSZIRHHNANQ-PFYULWQUSA-N
XLogP5.72
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.49
LogP ≤ 55.72
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)-3-benzyl-1-[4-(3,4-dichlorophenyl)-3-methoxyphenyl]-5-ethyl-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)-3-benzyl-1-[4-(3,4-dichlorophenyl)-3-methoxyphenyl]-5-ethyl-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)-3-benzyl-1-[4-(3,4-dichlorophenyl)-3-methoxyphenyl]-5-ethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid (CID 24892442) is methyl (1S,3R,3aS,6aR)-3-benzyl-1-[4-(3,4-dichlorophenyl)-3-methoxyphenyl]-5-ethyl-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)-3-benzyl-1-[4-(3,4-dichlorophenyl)-3-methoxyphenyl]-5-ethyl-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)-3-benzyl-1-[4-(3,4-dichlorophenyl)-3-methoxyphenyl]-5-ethyl-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)c(OC)c3)N[C@@](Cc3ccccc3)(C(=O)OC)[C@H]2C1=O.O=C(O)C(F)(F)F.
What is the InChIKey of methyl (1S,3R,3aS,6aR)-3-benzyl-1-[4-(3,4-dichlorophenyl)-3-methoxyphenyl]-5-ethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is VFVWSZIRHHNANQ-PFYULWQUSA-N. The full InChI is InChI=1S/C30H28Cl2N2O5.C2HF3O2/c1-4-34-27(35)24-25(28(34)36)30(29(37)39-3,16-17-8-6-5-7-9-17)33-26(24)19-10-12-20(23(15-19)38-2)18-11-13-21(31)22(32)14-18;3-2(4,5)1(6)7/h5-15,24-26,33H,4,16H2,1-3H3;(H,6,7)/t24-,25-,26-,30-;/m1./s1.
What are the key properties of methyl (1S,3R,3aS,6aR)-3-benzyl-1-[4-(3,4-dichlorophenyl)-3-methoxyphenyl]-5-ethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid?
methyl (1S,3R,3aS,6aR)-3-benzyl-1-[4-(3,4-dichlorophenyl)-3-methoxyphenyl]-5-ethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 681.49 g/mol, XLogP of 5.72, 7 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)-3-benzyl-1-[4-(3,4-dichlorophenyl)-3-methoxyphenyl]-5-ethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 24892442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).