5-tert-butyl-3-(2-methylpropyl)-4,6-dioxo-1-[4-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

C22H27F3N2O4 — CID 3873068

IUPAC5-tert-butyl-3-(2-methylpropyl)-4,6-dioxo-1-[4-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCC(C)CC1(C(=O)O)NC(c2ccc(C(F)(F)F)cc2)C2C(=O)N(C(C)(C)C)C(=O)C21
InChIInChI=1S/C22H27F3N2O4/c1-11(2)10-21(19(30)31)15-14(17(28)27(18(15)29)20(3,4)5)16(26-21)12-6-8-13(9-7-12)22(23,24)25/h6-9,11,14-16,26H,10H2,1-5H3,(H,30,31)
InChIKeyAACUAXRIHBFLQY-UHFFFAOYSA-N
MW440.46 g/mol
LogP3.62
Rot. Bonds4

About 5-tert-butyl-3-(2-methylpropyl)-4,6-dioxo-1-[4-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

5-tert-butyl-3-(2-methylpropyl)-4,6-dioxo-1-[4-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3873068) has the molecular formula C22H27F3N2O4 and a molecular weight of 440.46 g/mol. Its IUPAC name is 5-tert-butyl-3-(2-methylpropyl)-4,6-dioxo-1-[4-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-tert-butyl-3-(2-methylpropyl)-4,6-dioxo-1-[4-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID3873068
Molecular FormulaC22H27F3N2O4
Molecular Weight440.46 g/mol
Exact Mass440.19
IUPAC Name5-tert-butyl-3-(2-methylpropyl)-4,6-dioxo-1-[4-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCC(C)CC1(C(=O)O)NC(c2ccc(C(F)(F)F)cc2)C2C(=O)N(C(C)(C)C)C(=O)C21
InChIInChI=1S/C22H27F3N2O4/c1-11(2)10-21(19(30)31)15-14(17(28)27(18(15)29)20(3,4)5)16(26-21)12-6-8-13(9-7-12)22(23,24)25/h6-9,11,14-16,26H,10H2,1-5H3,(H,30,31)
InChIKeyAACUAXRIHBFLQY-UHFFFAOYSA-N
XLogP3.62
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-tert-butyl-3-(2-methylpropyl)-4,6-dioxo-1-[4-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-(2-methylpropyl)-4,6-dioxo-1-[4-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of 5-tert-butyl-3-(2-methylpropyl)-4,6-dioxo-1-[4-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3873068) is 5-tert-butyl-3-(2-methylpropyl)-4,6-dioxo-1-[4-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 5-tert-butyl-3-(2-methylpropyl)-4,6-dioxo-1-[4-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for 5-tert-butyl-3-(2-methylpropyl)-4,6-dioxo-1-[4-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is CC(C)CC1(C(=O)O)NC(c2ccc(C(F)(F)F)cc2)C2C(=O)N(C(C)(C)C)C(=O)C21.
What is the InChIKey of 5-tert-butyl-3-(2-methylpropyl)-4,6-dioxo-1-[4-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is AACUAXRIHBFLQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N2O4/c1-11(2)10-21(19(30)31)15-14(17(28)27(18(15)29)20(3,4)5)16(26-21)12-6-8-13(9-7-12)22(23,24)25/h6-9,11,14-16,26H,10H2,1-5H3,(H,30,31).
What are the key properties of 5-tert-butyl-3-(2-methylpropyl)-4,6-dioxo-1-[4-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
5-tert-butyl-3-(2-methylpropyl)-4,6-dioxo-1-[4-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 440.46 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-(2-methylpropyl)-4,6-dioxo-1-[4-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3873068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).