methyl (1R,3aS,6aR)-5-(2,4-dichlorophenyl)-4,6-dioxo-3,3-bis[3-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate

C28H18Cl2F6N2O4 — CID 126195264

IUPACmethyl (1R,3aS,6aR)-5-(2,4-dichlorophenyl)-4,6-dioxo-3,3-bis[3-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
SMILESCOC(=O)[C@@H]1NC(c2cccc(C(F)(F)F)c2)(c2cccc(C(F)(F)F)c2)[C@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@@H]12
InChIInChI=1S/C28H18Cl2F6N2O4/c1-42-25(41)22-20-21(24(40)38(23(20)39)19-9-8-17(29)12-18(19)30)26(37-22,13-4-2-6-15(10-13)27(31,32)33)14-5-3-7-16(11-14)28(34,35)36/h2-12,20-22,37H,1H3/t20-,21-,22-/m1/s1
InChIKeyHFAZJJLCUSQZBP-YPAWHYETSA-N
MW631.36 g/mol
LogP6.23
Rot. Bonds4

About methyl (1R,3aS,6aR)-5-(2,4-dichlorophenyl)-4,6-dioxo-3,3-bis[3-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate

methyl (1R,3aS,6aR)-5-(2,4-dichlorophenyl)-4,6-dioxo-3,3-bis[3-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate (PubChem CID 126195264) has the molecular formula C28H18Cl2F6N2O4 and a molecular weight of 631.36 g/mol. Its IUPAC name is methyl (1R,3aS,6aR)-5-(2,4-dichlorophenyl)-4,6-dioxo-3,3-bis[3-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3aS,6aR)-5-(2,4-dichlorophenyl)-4,6-dioxo-3,3-bis[3-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
PubChem CID126195264
Molecular FormulaC28H18Cl2F6N2O4
Molecular Weight631.36 g/mol
Exact Mass630.05
IUPAC Namemethyl (1R,3aS,6aR)-5-(2,4-dichlorophenyl)-4,6-dioxo-3,3-bis[3-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
SMILESCOC(=O)[C@@H]1NC(c2cccc(C(F)(F)F)c2)(c2cccc(C(F)(F)F)c2)[C@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@@H]12
InChIInChI=1S/C28H18Cl2F6N2O4/c1-42-25(41)22-20-21(24(40)38(23(20)39)19-9-8-17(29)12-18(19)30)26(37-22,13-4-2-6-15(10-13)27(31,32)33)14-5-3-7-16(11-14)28(34,35)36/h2-12,20-22,37H,1H3/t20-,21-,22-/m1/s1
InChIKeyHFAZJJLCUSQZBP-YPAWHYETSA-N
XLogP6.23
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.36
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (1R,3aS,6aR)-5-(2,4-dichlorophenyl)-4,6-dioxo-3,3-bis[3-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,3aS,6aR)-5-(2,4-dichlorophenyl)-4,6-dioxo-3,3-bis[3-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate?
The IUPAC name of methyl (1R,3aS,6aR)-5-(2,4-dichlorophenyl)-4,6-dioxo-3,3-bis[3-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate (CID 126195264) is methyl (1R,3aS,6aR)-5-(2,4-dichlorophenyl)-4,6-dioxo-3,3-bis[3-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate.
What is the SMILES notation for methyl (1R,3aS,6aR)-5-(2,4-dichlorophenyl)-4,6-dioxo-3,3-bis[3-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate?
The canonical SMILES for methyl (1R,3aS,6aR)-5-(2,4-dichlorophenyl)-4,6-dioxo-3,3-bis[3-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate is COC(=O)[C@@H]1NC(c2cccc(C(F)(F)F)c2)(c2cccc(C(F)(F)F)c2)[C@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@@H]12.
What is the InChIKey of methyl (1R,3aS,6aR)-5-(2,4-dichlorophenyl)-4,6-dioxo-3,3-bis[3-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate?
The InChIKey is HFAZJJLCUSQZBP-YPAWHYETSA-N. The full InChI is InChI=1S/C28H18Cl2F6N2O4/c1-42-25(41)22-20-21(24(40)38(23(20)39)19-9-8-17(29)12-18(19)30)26(37-22,13-4-2-6-15(10-13)27(31,32)33)14-5-3-7-16(11-14)28(34,35)36/h2-12,20-22,37H,1H3/t20-,21-,22-/m1/s1.
What are the key properties of methyl (1R,3aS,6aR)-5-(2,4-dichlorophenyl)-4,6-dioxo-3,3-bis[3-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate?
methyl (1R,3aS,6aR)-5-(2,4-dichlorophenyl)-4,6-dioxo-3,3-bis[3-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate has a molecular weight of 631.36 g/mol, XLogP of 6.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3aS,6aR)-5-(2,4-dichlorophenyl)-4,6-dioxo-3,3-bis[3-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate is sourced from PubChem (CID 126195264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).