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

C30H25Cl2F3N2O6 — CID 24892440

IUPACmethyl (1S,3R,3aS,6aR)-3-benzyl-1-[4-(3,4-dichlorophenyl)phenyl]-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)[C@]1(Cc2ccccc2)N[C@H](c2ccc(-c3ccc(Cl)c(Cl)c3)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C28H24Cl2N2O4.C2HF3O2/c1-32-25(33)22-23(26(32)34)28(27(35)36-2,15-16-6-4-3-5-7-16)31-24(22)18-10-8-17(9-11-18)19-12-13-20(29)21(30)14-19;3-2(4,5)1(6)7/h3-14,22-24,31H,15H2,1-2H3;(H,6,7)/t22-,23-,24-,28-;/m1./s1
InChIKeyINJYRWYYFLYDGC-AWFQKUFXSA-N
MW637.44 g/mol
LogP5.32
Rot. Bonds5

About methyl (1S,3R,3aS,6aR)-3-benzyl-1-[4-(3,4-dichlorophenyl)phenyl]-5-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)-3-benzyl-1-[4-(3,4-dichlorophenyl)phenyl]-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 24892440) has the molecular formula C30H25Cl2F3N2O6 and a molecular weight of 637.44 g/mol. Its IUPAC name is methyl (1S,3R,3aS,6aR)-3-benzyl-1-[4-(3,4-dichlorophenyl)phenyl]-5-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)-3-benzyl-1-[4-(3,4-dichlorophenyl)phenyl]-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID24892440
Molecular FormulaC30H25Cl2F3N2O6
Molecular Weight637.44 g/mol
Exact Mass636.10
IUPAC Namemethyl (1S,3R,3aS,6aR)-3-benzyl-1-[4-(3,4-dichlorophenyl)phenyl]-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)[C@]1(Cc2ccccc2)N[C@H](c2ccc(-c3ccc(Cl)c(Cl)c3)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C28H24Cl2N2O4.C2HF3O2/c1-32-25(33)22-23(26(32)34)28(27(35)36-2,15-16-6-4-3-5-7-16)31-24(22)18-10-8-17(9-11-18)19-12-13-20(29)21(30)14-19;3-2(4,5)1(6)7/h3-14,22-24,31H,15H2,1-2H3;(H,6,7)/t22-,23-,24-,28-;/m1./s1
InChIKeyINJYRWYYFLYDGC-AWFQKUFXSA-N
XLogP5.32
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.44
LogP ≤ 55.32
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)-3-benzyl-1-[4-(3,4-dichlorophenyl)phenyl]-5-methyl-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)phenyl]-5-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)-3-benzyl-1-[4-(3,4-dichlorophenyl)phenyl]-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid (CID 24892440) is methyl (1S,3R,3aS,6aR)-3-benzyl-1-[4-(3,4-dichlorophenyl)phenyl]-5-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)-3-benzyl-1-[4-(3,4-dichlorophenyl)phenyl]-5-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)-3-benzyl-1-[4-(3,4-dichlorophenyl)phenyl]-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid is COC(=O)[C@]1(Cc2ccccc2)N[C@H](c2ccc(-c3ccc(Cl)c(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)-3-benzyl-1-[4-(3,4-dichlorophenyl)phenyl]-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is INJYRWYYFLYDGC-AWFQKUFXSA-N. The full InChI is InChI=1S/C28H24Cl2N2O4.C2HF3O2/c1-32-25(33)22-23(26(32)34)28(27(35)36-2,15-16-6-4-3-5-7-16)31-24(22)18-10-8-17(9-11-18)19-12-13-20(29)21(30)14-19;3-2(4,5)1(6)7/h3-14,22-24,31H,15H2,1-2H3;(H,6,7)/t22-,23-,24-,28-;/m1./s1.
What are the key properties of methyl (1S,3R,3aS,6aR)-3-benzyl-1-[4-(3,4-dichlorophenyl)phenyl]-5-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)-3-benzyl-1-[4-(3,4-dichlorophenyl)phenyl]-5-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 637.44 g/mol, XLogP of 5.32, 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)-3-benzyl-1-[4-(3,4-dichlorophenyl)phenyl]-5-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 24892440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).