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

C28H19F7N2O4 — CID 126201276

IUPACmethyl (1R,3aR,6aR)-5-(4-fluorophenyl)-4,6-dioxo-3,3-bis[4-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
SMILESCOC(=O)[C@@H]1NC(c2ccc(C(F)(F)F)cc2)(c2ccc(C(F)(F)F)cc2)[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21
InChIInChI=1S/C28H19F7N2O4/c1-41-25(40)22-20-21(24(39)37(23(20)38)19-12-10-18(29)11-13-19)26(36-22,14-2-6-16(7-3-14)27(30,31)32)15-4-8-17(9-5-15)28(33,34)35/h2-13,20-22,36H,1H3/t20-,21+,22-/m1/s1
InChIKeySRHOXYDUAGVYFD-BHIFYINESA-N
MW580.46 g/mol
LogP5.06
Rot. Bonds4

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

methyl (1R,3aR,6aR)-5-(4-fluorophenyl)-4,6-dioxo-3,3-bis[4-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate (PubChem CID 126201276) has the molecular formula C28H19F7N2O4 and a molecular weight of 580.46 g/mol. Its IUPAC name is methyl (1R,3aR,6aR)-5-(4-fluorophenyl)-4,6-dioxo-3,3-bis[4-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3aR,6aR)-5-(4-fluorophenyl)-4,6-dioxo-3,3-bis[4-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
PubChem CID126201276
Molecular FormulaC28H19F7N2O4
Molecular Weight580.46 g/mol
Exact Mass580.12
IUPAC Namemethyl (1R,3aR,6aR)-5-(4-fluorophenyl)-4,6-dioxo-3,3-bis[4-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
SMILESCOC(=O)[C@@H]1NC(c2ccc(C(F)(F)F)cc2)(c2ccc(C(F)(F)F)cc2)[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21
InChIInChI=1S/C28H19F7N2O4/c1-41-25(40)22-20-21(24(39)37(23(20)38)19-12-10-18(29)11-13-19)26(36-22,14-2-6-16(7-3-14)27(30,31)32)15-4-8-17(9-5-15)28(33,34)35/h2-13,20-22,36H,1H3/t20-,21+,22-/m1/s1
InChIKeySRHOXYDUAGVYFD-BHIFYINESA-N
XLogP5.06
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.46
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (1R,3aR,6aR)-5-(4-fluorophenyl)-4,6-dioxo-3,3-bis[4-(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,3aR,6aR)-5-(4-fluorophenyl)-4,6-dioxo-3,3-bis[4-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate?
The IUPAC name of methyl (1R,3aR,6aR)-5-(4-fluorophenyl)-4,6-dioxo-3,3-bis[4-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate (CID 126201276) is methyl (1R,3aR,6aR)-5-(4-fluorophenyl)-4,6-dioxo-3,3-bis[4-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate.
What is the SMILES notation for methyl (1R,3aR,6aR)-5-(4-fluorophenyl)-4,6-dioxo-3,3-bis[4-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate?
The canonical SMILES for methyl (1R,3aR,6aR)-5-(4-fluorophenyl)-4,6-dioxo-3,3-bis[4-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate is COC(=O)[C@@H]1NC(c2ccc(C(F)(F)F)cc2)(c2ccc(C(F)(F)F)cc2)[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21.
What is the InChIKey of methyl (1R,3aR,6aR)-5-(4-fluorophenyl)-4,6-dioxo-3,3-bis[4-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate?
The InChIKey is SRHOXYDUAGVYFD-BHIFYINESA-N. The full InChI is InChI=1S/C28H19F7N2O4/c1-41-25(40)22-20-21(24(39)37(23(20)38)19-12-10-18(29)11-13-19)26(36-22,14-2-6-16(7-3-14)27(30,31)32)15-4-8-17(9-5-15)28(33,34)35/h2-13,20-22,36H,1H3/t20-,21+,22-/m1/s1.
What are the key properties of methyl (1R,3aR,6aR)-5-(4-fluorophenyl)-4,6-dioxo-3,3-bis[4-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate?
methyl (1R,3aR,6aR)-5-(4-fluorophenyl)-4,6-dioxo-3,3-bis[4-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate has a molecular weight of 580.46 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3aR,6aR)-5-(4-fluorophenyl)-4,6-dioxo-3,3-bis[4-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate is sourced from PubChem (CID 126201276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).