3,5-dioxo-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylic acid

C15H12F3N3O4 — CID 22244218

IUPAC3,5-dioxo-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylic acid
SMILESO=C1C2C3CC(CN3C(=O)O)N2C(=O)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H12F3N3O4/c16-15(17,18)7-2-1-3-8(4-7)21-12(22)11-10-5-9(20(11)13(21)23)6-19(10)14(24)25/h1-4,9-11H,5-6H2,(H,24,25)
InChIKeyJJGRAQLGOVFIPJ-UHFFFAOYSA-N
MW355.27 g/mol
LogP1.98
Rot. Bonds1

About 3,5-dioxo-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylic acid

3,5-dioxo-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylic acid (PubChem CID 22244218) has the molecular formula C15H12F3N3O4 and a molecular weight of 355.27 g/mol. Its IUPAC name is 3,5-dioxo-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylic acid.

Molecular Properties

Compound Name3,5-dioxo-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylic acid
PubChem CID22244218
Molecular FormulaC15H12F3N3O4
Molecular Weight355.27 g/mol
Exact Mass355.08
IUPAC Name3,5-dioxo-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylic acid
SMILESO=C1C2C3CC(CN3C(=O)O)N2C(=O)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H12F3N3O4/c16-15(17,18)7-2-1-3-8(4-7)21-12(22)11-10-5-9(20(11)13(21)23)6-19(10)14(24)25/h1-4,9-11H,5-6H2,(H,24,25)
InChIKeyJJGRAQLGOVFIPJ-UHFFFAOYSA-N
XLogP1.98
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.27
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-dioxo-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylic acid?
The IUPAC name of 3,5-dioxo-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylic acid (CID 22244218) is 3,5-dioxo-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylic acid.
What is the SMILES notation for 3,5-dioxo-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylic acid?
The canonical SMILES for 3,5-dioxo-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylic acid is O=C1C2C3CC(CN3C(=O)O)N2C(=O)N1c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3,5-dioxo-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylic acid?
The InChIKey is JJGRAQLGOVFIPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N3O4/c16-15(17,18)7-2-1-3-8(4-7)21-12(22)11-10-5-9(20(11)13(21)23)6-19(10)14(24)25/h1-4,9-11H,5-6H2,(H,24,25).
What are the key properties of 3,5-dioxo-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylic acid?
3,5-dioxo-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylic acid has a molecular weight of 355.27 g/mol, XLogP of 1.98, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dioxo-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylic acid is sourced from PubChem (CID 22244218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).