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

C25H25F3N2O4 — CID 3767237

IUPAC3-benzyl-5-butyl-4,6-dioxo-1-[3-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCCCCN1C(=O)C2C(c3cccc(C(F)(F)F)c3)NC(Cc3ccccc3)(C(=O)O)C2C1=O
InChIInChI=1S/C25H25F3N2O4/c1-2-3-12-30-21(31)18-19(22(30)32)24(23(33)34,14-15-8-5-4-6-9-15)29-20(18)16-10-7-11-17(13-16)25(26,27)28/h4-11,13,18-20,29H,2-3,12,14H2,1H3,(H,33,34)
InChIKeyNBSGIXFTXALWMS-UHFFFAOYSA-N
MW474.48 g/mol
LogP3.82
Rot. Bonds7

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

3-benzyl-5-butyl-4,6-dioxo-1-[3-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3767237) has the molecular formula C25H25F3N2O4 and a molecular weight of 474.48 g/mol. Its IUPAC name is 3-benzyl-5-butyl-4,6-dioxo-1-[3-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name3-benzyl-5-butyl-4,6-dioxo-1-[3-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID3767237
Molecular FormulaC25H25F3N2O4
Molecular Weight474.48 g/mol
Exact Mass474.18
IUPAC Name3-benzyl-5-butyl-4,6-dioxo-1-[3-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCCCCN1C(=O)C2C(c3cccc(C(F)(F)F)c3)NC(Cc3ccccc3)(C(=O)O)C2C1=O
InChIInChI=1S/C25H25F3N2O4/c1-2-3-12-30-21(31)18-19(22(30)32)24(23(33)34,14-15-8-5-4-6-9-15)29-20(18)16-10-7-11-17(13-16)25(26,27)28/h4-11,13,18-20,29H,2-3,12,14H2,1H3,(H,33,34)
InChIKeyNBSGIXFTXALWMS-UHFFFAOYSA-N
XLogP3.82
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.48
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-butyl-3-(1H-indol-3-ylmethyl)-4,6-dioxo-1-[3-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3282945
5-(2-hydroxyethyl)-3-(naphthalen-2-ylmethyl)-4,6-dioxo-1-[3-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3738786
3-[(4-nitrophenyl)methyl]-4,6-dioxo-5-(2-phenylsulfanylethyl)-1-[3-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3455479
5-benzyl-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1-[3-[3-(trifluoromethyl)phenoxy]phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 4982995
3-[(4-nitrophenyl)methyl]-4,6-dioxo-5-(2-pyridin-2-ylethyl)-1-[3-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3455475
5-butyl-3-(1-hydroxyethyl)-4,6-dioxo-1-[3-[3-(trifluoromethyl)phenoxy]phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3402249
5-benzyl-3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-[3-[3-(trifluoromethyl)phenoxy]phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3673309
3-benzyl-5-butyl-4,6-dioxo-1-(2-phenylethenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3500544
3-benzyl-5-butyl-1-(3-methoxy-2-phenylmethoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3465879
3-(hydroxymethyl)-5-(2-methylphenyl)-4,6-dioxo-1-[3-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 4996692
1-(1-benzofuran-2-yl)-5-butyl-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 5010931
5-butyl-3-(carboxymethyl)-4,6-dioxo-1-pyridin-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3751548

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-butyl-4,6-dioxo-1-[3-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of 3-benzyl-5-butyl-4,6-dioxo-1-[3-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3767237) is 3-benzyl-5-butyl-4,6-dioxo-1-[3-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 3-benzyl-5-butyl-4,6-dioxo-1-[3-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for 3-benzyl-5-butyl-4,6-dioxo-1-[3-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is CCCCN1C(=O)C2C(c3cccc(C(F)(F)F)c3)NC(Cc3ccccc3)(C(=O)O)C2C1=O.
What is the InChIKey of 3-benzyl-5-butyl-4,6-dioxo-1-[3-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is NBSGIXFTXALWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N2O4/c1-2-3-12-30-21(31)18-19(22(30)32)24(23(33)34,14-15-8-5-4-6-9-15)29-20(18)16-10-7-11-17(13-16)25(26,27)28/h4-11,13,18-20,29H,2-3,12,14H2,1H3,(H,33,34).
What are the key properties of 3-benzyl-5-butyl-4,6-dioxo-1-[3-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
3-benzyl-5-butyl-4,6-dioxo-1-[3-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 474.48 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-butyl-4,6-dioxo-1-[3-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3767237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).