4,6-dioxo-5-(2-pyridin-2-ylethyl)-1-[3-(trifluoromethyl)phenyl]-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid

C21H18F3N3O4 — CID 3257493

IUPAC4,6-dioxo-5-(2-pyridin-2-ylethyl)-1-[3-(trifluoromethyl)phenyl]-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESO=C(O)C1NC(c2cccc(C(F)(F)F)c2)C2C(=O)N(CCc3ccccn3)C(=O)C12
InChIInChI=1S/C21H18F3N3O4/c22-21(23,24)12-5-3-4-11(10-12)16-14-15(17(26-16)20(30)31)19(29)27(18(14)28)9-7-13-6-1-2-8-25-13/h1-6,8,10,14-17,26H,7,9H2,(H,30,31)
InChIKeyOIFYBLULKKVZQV-UHFFFAOYSA-N
MW433.39 g/mol
LogP2.04
Rot. Bonds5

About 4,6-dioxo-5-(2-pyridin-2-ylethyl)-1-[3-(trifluoromethyl)phenyl]-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid

4,6-dioxo-5-(2-pyridin-2-ylethyl)-1-[3-(trifluoromethyl)phenyl]-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3257493) has the molecular formula C21H18F3N3O4 and a molecular weight of 433.39 g/mol. Its IUPAC name is 4,6-dioxo-5-(2-pyridin-2-ylethyl)-1-[3-(trifluoromethyl)phenyl]-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name4,6-dioxo-5-(2-pyridin-2-ylethyl)-1-[3-(trifluoromethyl)phenyl]-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID3257493
Molecular FormulaC21H18F3N3O4
Molecular Weight433.39 g/mol
Exact Mass433.12
IUPAC Name4,6-dioxo-5-(2-pyridin-2-ylethyl)-1-[3-(trifluoromethyl)phenyl]-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESO=C(O)C1NC(c2cccc(C(F)(F)F)c2)C2C(=O)N(CCc3ccccn3)C(=O)C12
InChIInChI=1S/C21H18F3N3O4/c22-21(23,24)12-5-3-4-11(10-12)16-14-15(17(26-16)20(30)31)19(29)27(18(14)28)9-7-13-6-1-2-8-25-13/h1-6,8,10,14-17,26H,7,9H2,(H,30,31)
InChIKeyOIFYBLULKKVZQV-UHFFFAOYSA-N
XLogP2.04
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.39
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,6-dioxo-5-(2-pyridin-2-ylethyl)-1-[3-(trifluoromethyl)phenyl]-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of 4,6-dioxo-5-(2-pyridin-2-ylethyl)-1-[3-(trifluoromethyl)phenyl]-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3257493) is 4,6-dioxo-5-(2-pyridin-2-ylethyl)-1-[3-(trifluoromethyl)phenyl]-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 4,6-dioxo-5-(2-pyridin-2-ylethyl)-1-[3-(trifluoromethyl)phenyl]-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for 4,6-dioxo-5-(2-pyridin-2-ylethyl)-1-[3-(trifluoromethyl)phenyl]-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid is O=C(O)C1NC(c2cccc(C(F)(F)F)c2)C2C(=O)N(CCc3ccccn3)C(=O)C12.
What is the InChIKey of 4,6-dioxo-5-(2-pyridin-2-ylethyl)-1-[3-(trifluoromethyl)phenyl]-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is OIFYBLULKKVZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O4/c22-21(23,24)12-5-3-4-11(10-12)16-14-15(17(26-16)20(30)31)19(29)27(18(14)28)9-7-13-6-1-2-8-25-13/h1-6,8,10,14-17,26H,7,9H2,(H,30,31).
What are the key properties of 4,6-dioxo-5-(2-pyridin-2-ylethyl)-1-[3-(trifluoromethyl)phenyl]-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid?
4,6-dioxo-5-(2-pyridin-2-ylethyl)-1-[3-(trifluoromethyl)phenyl]-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 433.39 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dioxo-5-(2-pyridin-2-ylethyl)-1-[3-(trifluoromethyl)phenyl]-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3257493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).