8-[2-(trifluoromethyl)benzoyl]-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]dec-6-ene-3,5-dione

C22H13F6N3O3 — CID 87983661

IUPAC8-[2-(trifluoromethyl)benzoyl]-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]dec-6-ene-3,5-dione
SMILESO=C(c1ccccc1C(F)(F)F)N1CC2CC1=C1C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)N12
InChIInChI=1S/C22H13F6N3O3/c23-21(24,25)11-4-3-5-12(8-11)31-19(33)17-16-9-13(30(17)20(31)34)10-29(16)18(32)14-6-1-2-7-15(14)22(26,27)28/h1-8,13H,9-10H2
InChIKeyLEUSQDMRLIFIFS-UHFFFAOYSA-N
MW481.35 g/mol
LogP4.63
Rot. Bonds2

About 8-[2-(trifluoromethyl)benzoyl]-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]dec-6-ene-3,5-dione

8-[2-(trifluoromethyl)benzoyl]-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]dec-6-ene-3,5-dione (PubChem CID 87983661) has the molecular formula C22H13F6N3O3 and a molecular weight of 481.35 g/mol. Its IUPAC name is 8-[2-(trifluoromethyl)benzoyl]-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]dec-6-ene-3,5-dione.

Molecular Properties

Compound Name8-[2-(trifluoromethyl)benzoyl]-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]dec-6-ene-3,5-dione
PubChem CID87983661
Molecular FormulaC22H13F6N3O3
Molecular Weight481.35 g/mol
Exact Mass481.09
IUPAC Name8-[2-(trifluoromethyl)benzoyl]-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]dec-6-ene-3,5-dione
SMILESO=C(c1ccccc1C(F)(F)F)N1CC2CC1=C1C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)N12
InChIInChI=1S/C22H13F6N3O3/c23-21(24,25)11-4-3-5-12(8-11)31-19(33)17-16-9-13(30(17)20(31)34)10-29(16)18(32)14-6-1-2-7-15(14)22(26,27)28/h1-8,13H,9-10H2
InChIKeyLEUSQDMRLIFIFS-UHFFFAOYSA-N
XLogP4.63
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.35
LogP ≤ 54.63
H-Bond Donors ≤ 50
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 8-[2-(trifluoromethyl)benzoyl]-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]dec-6-ene-3,5-dione?
The IUPAC name of 8-[2-(trifluoromethyl)benzoyl]-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]dec-6-ene-3,5-dione (CID 87983661) is 8-[2-(trifluoromethyl)benzoyl]-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]dec-6-ene-3,5-dione.
What is the SMILES notation for 8-[2-(trifluoromethyl)benzoyl]-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]dec-6-ene-3,5-dione?
The canonical SMILES for 8-[2-(trifluoromethyl)benzoyl]-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]dec-6-ene-3,5-dione is O=C(c1ccccc1C(F)(F)F)N1CC2CC1=C1C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)N12.
What is the InChIKey of 8-[2-(trifluoromethyl)benzoyl]-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]dec-6-ene-3,5-dione?
The InChIKey is LEUSQDMRLIFIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F6N3O3/c23-21(24,25)11-4-3-5-12(8-11)31-19(33)17-16-9-13(30(17)20(31)34)10-29(16)18(32)14-6-1-2-7-15(14)22(26,27)28/h1-8,13H,9-10H2.
What are the key properties of 8-[2-(trifluoromethyl)benzoyl]-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]dec-6-ene-3,5-dione?
8-[2-(trifluoromethyl)benzoyl]-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]dec-6-ene-3,5-dione has a molecular weight of 481.35 g/mol, XLogP of 4.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(trifluoromethyl)benzoyl]-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]dec-6-ene-3,5-dione is sourced from PubChem (CID 87983661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).