(3R,3aR,6aS)-3,5-diphenyl-3-(trifluoromethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione

C19H15F3N2O2 — CID 134961612

IUPAC(3R,3aR,6aS)-3,5-diphenyl-3-(trifluoromethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
SMILESO=C1[C@@H]2[C@@H](CN[C@]2(c2ccccc2)C(F)(F)F)C(=O)N1c1ccccc1
InChIInChI=1S/C19H15F3N2O2/c20-19(21,22)18(12-7-3-1-4-8-12)15-14(11-23-18)16(25)24(17(15)26)13-9-5-2-6-10-13/h1-10,14-15,23H,11H2/t14-,15+,18+/m1/s1
InChIKeySIFLHAFEFBFNON-VKJFTORMSA-N
MW360.34 g/mol
LogP2.85
Rot. Bonds2

About (3R,3aR,6aS)-3,5-diphenyl-3-(trifluoromethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione

(3R,3aR,6aS)-3,5-diphenyl-3-(trifluoromethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione (PubChem CID 134961612) has the molecular formula C19H15F3N2O2 and a molecular weight of 360.34 g/mol. Its IUPAC name is (3R,3aR,6aS)-3,5-diphenyl-3-(trifluoromethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione.

Molecular Properties

Compound Name(3R,3aR,6aS)-3,5-diphenyl-3-(trifluoromethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
PubChem CID134961612
Molecular FormulaC19H15F3N2O2
Molecular Weight360.34 g/mol
Exact Mass360.11
IUPAC Name(3R,3aR,6aS)-3,5-diphenyl-3-(trifluoromethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
SMILESO=C1[C@@H]2[C@@H](CN[C@]2(c2ccccc2)C(F)(F)F)C(=O)N1c1ccccc1
InChIInChI=1S/C19H15F3N2O2/c20-19(21,22)18(12-7-3-1-4-8-12)15-14(11-23-18)16(25)24(17(15)26)13-9-5-2-6-10-13/h1-10,14-15,23H,11H2/t14-,15+,18+/m1/s1
InChIKeySIFLHAFEFBFNON-VKJFTORMSA-N
XLogP2.85
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.34
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-dioxooctahydro-2H-4,7-methanoisoindol-2-yl)-N-(2-ethylphenyl)propanamide
CID 3776698
3-(1,3-dioxooctahydro-2H-4,7-methanoisoindol-2-yl)-N-[2-(trifluoromethyl)phenyl]propanamide
CID 2925597
BA 41899
CID 133070
3-(1,3-dioxooctahydro-2H-4,7-methanoisoindol-2-yl)-N-(4-fluorophenyl)propanamide
CID 2925491
1-(2-fluorophenyl)-5-oxo-N-[2-(trifluoromethyl)phenyl]-3-pyrrolidinecarboxamide
CID 2958791
3-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl)-N-(4-fluorophenyl)propanamide
CID 3239586
N-(2,6-difluorophenyl)-3-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl)propanamide
CID 3245111
5-oxo-1-(2-phenylethyl)-N-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 4796520
N-[1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]-3-phenylpropanamide
CID 16032476
N-[2-(2-fluorophenyl)ethyl]-5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 16286470
2-[(3R,4R)-4-benzyl-1-butyl-2-oxopyrrolidin-3-yl]-N-phenylacetamide
CID 24789359
CID 138319676
CID 138319676

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6aS)-3,5-diphenyl-3-(trifluoromethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The IUPAC name of (3R,3aR,6aS)-3,5-diphenyl-3-(trifluoromethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione (CID 134961612) is (3R,3aR,6aS)-3,5-diphenyl-3-(trifluoromethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione.
What is the SMILES notation for (3R,3aR,6aS)-3,5-diphenyl-3-(trifluoromethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The canonical SMILES for (3R,3aR,6aS)-3,5-diphenyl-3-(trifluoromethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione is O=C1[C@@H]2[C@@H](CN[C@]2(c2ccccc2)C(F)(F)F)C(=O)N1c1ccccc1.
What is the InChIKey of (3R,3aR,6aS)-3,5-diphenyl-3-(trifluoromethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The InChIKey is SIFLHAFEFBFNON-VKJFTORMSA-N. The full InChI is InChI=1S/C19H15F3N2O2/c20-19(21,22)18(12-7-3-1-4-8-12)15-14(11-23-18)16(25)24(17(15)26)13-9-5-2-6-10-13/h1-10,14-15,23H,11H2/t14-,15+,18+/m1/s1.
What are the key properties of (3R,3aR,6aS)-3,5-diphenyl-3-(trifluoromethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
(3R,3aR,6aS)-3,5-diphenyl-3-(trifluoromethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione has a molecular weight of 360.34 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6aS)-3,5-diphenyl-3-(trifluoromethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione is sourced from PubChem (CID 134961612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).