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

C27H21F3N2O4 — CID 134925206

IUPACmethyl (1S,3S,3aS,6aR)-4,6-dioxo-3,5-diphenyl-1-[4-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCOC(=O)[C@]1(c2ccccc2)N[C@H](c2ccc(C(F)(F)F)cc2)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21
InChIInChI=1S/C27H21F3N2O4/c1-36-25(35)26(17-8-4-2-5-9-17)21-20(23(33)32(24(21)34)19-10-6-3-7-11-19)22(31-26)16-12-14-18(15-13-16)27(28,29)30/h2-15,20-22,31H,1H3/t20-,21-,22-,26-/m1/s1
InChIKeyYBHFPVSCVAGZIA-PIXQIBFHSA-N
MW494.47 g/mol
LogP4.22
Rot. Bonds4

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

methyl (1S,3S,3aS,6aR)-4,6-dioxo-3,5-diphenyl-1-[4-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 134925206) has the molecular formula C27H21F3N2O4 and a molecular weight of 494.47 g/mol. Its IUPAC name is methyl (1S,3S,3aS,6aR)-4,6-dioxo-3,5-diphenyl-1-[4-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3S,3aS,6aR)-4,6-dioxo-3,5-diphenyl-1-[4-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
PubChem CID134925206
Molecular FormulaC27H21F3N2O4
Molecular Weight494.47 g/mol
Exact Mass494.15
IUPAC Namemethyl (1S,3S,3aS,6aR)-4,6-dioxo-3,5-diphenyl-1-[4-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCOC(=O)[C@]1(c2ccccc2)N[C@H](c2ccc(C(F)(F)F)cc2)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21
InChIInChI=1S/C27H21F3N2O4/c1-36-25(35)26(17-8-4-2-5-9-17)21-20(23(33)32(24(21)34)19-10-6-3-7-11-19)22(31-26)16-12-14-18(15-13-16)27(28,29)30/h2-15,20-22,31H,1H3/t20-,21-,22-,26-/m1/s1
InChIKeyYBHFPVSCVAGZIA-PIXQIBFHSA-N
XLogP4.22
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.47
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,3S,3aS,6aR)-4,6-dioxo-3,5-diphenyl-1-[4-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The IUPAC name of methyl (1S,3S,3aS,6aR)-4,6-dioxo-3,5-diphenyl-1-[4-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (CID 134925206) is methyl (1S,3S,3aS,6aR)-4,6-dioxo-3,5-diphenyl-1-[4-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.
What is the SMILES notation for methyl (1S,3S,3aS,6aR)-4,6-dioxo-3,5-diphenyl-1-[4-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The canonical SMILES for methyl (1S,3S,3aS,6aR)-4,6-dioxo-3,5-diphenyl-1-[4-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is COC(=O)[C@]1(c2ccccc2)N[C@H](c2ccc(C(F)(F)F)cc2)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21.
What is the InChIKey of methyl (1S,3S,3aS,6aR)-4,6-dioxo-3,5-diphenyl-1-[4-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The InChIKey is YBHFPVSCVAGZIA-PIXQIBFHSA-N. The full InChI is InChI=1S/C27H21F3N2O4/c1-36-25(35)26(17-8-4-2-5-9-17)21-20(23(33)32(24(21)34)19-10-6-3-7-11-19)22(31-26)16-12-14-18(15-13-16)27(28,29)30/h2-15,20-22,31H,1H3/t20-,21-,22-,26-/m1/s1.
What are the key properties of methyl (1S,3S,3aS,6aR)-4,6-dioxo-3,5-diphenyl-1-[4-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
methyl (1S,3S,3aS,6aR)-4,6-dioxo-3,5-diphenyl-1-[4-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate has a molecular weight of 494.47 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3S,3aS,6aR)-4,6-dioxo-3,5-diphenyl-1-[4-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 134925206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).