2-[2-oxo-2-[6-oxo-5-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethoxy]acetic acid

C22H21F3N2O5 — CID 73149224

About 2-[2-oxo-2-[6-oxo-5-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethoxy]acetic acid

2-[2-oxo-2-[6-oxo-5-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethoxy]acetic acid (PubChem CID 73149224) has the molecular formula C22H21F3N2O5 and a molecular weight of 450.41 g/mol. Its IUPAC name is 2-[2-oxo-2-[6-oxo-5-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-oxo-2-[6-oxo-5-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethoxy]acetic acid
• PubChem CID: 73149224
• Molecular Formula: C22H21F3N2O5
• Molecular Weight: 450.41 g/mol
• Exact Mass: 450.14
• IUPAC Name: 2-[2-oxo-2-[6-oxo-5-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethoxy]acetic acid
• SMILES: O=C(O)COCC(=O)N1CC2CC(C1)c1ccc(-c3cccc(C(F)(F)F)c3)c(=O)n1C2
• InChI: InChI=1S/C22H21F3N2O5/c23-22(24,25)16-3-1-2-14(7-16)17-4-5-18-15-6-13(9-27(18)21(17)31)8-26(10-15)19(28)11-32-12-20(29)30/h1-5,7,13,15H,6,8-12H2,(H,29,30)
• InChIKey: HHHVCQDAJXHBTD-UHFFFAOYSA-N
• XLogP: 2.58
• TPSA: 88.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.41
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-[6-oxo-5-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethoxy]acetic acid?

The IUPAC name of 2-[2-oxo-2-[6-oxo-5-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethoxy]acetic acid (CID 73149224) is 2-[2-oxo-2-[6-oxo-5-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethoxy]acetic acid.

What is the SMILES notation for 2-[2-oxo-2-[6-oxo-5-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethoxy]acetic acid?

The canonical SMILES for 2-[2-oxo-2-[6-oxo-5-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethoxy]acetic acid is O=C(O)COCC(=O)N1CC2CC(C1)c1ccc(-c3cccc(C(F)(F)F)c3)c(=O)n1C2.

What is the InChIKey of 2-[2-oxo-2-[6-oxo-5-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethoxy]acetic acid?

The InChIKey is HHHVCQDAJXHBTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O5/c23-22(24,25)16-3-1-2-14(7-16)17-4-5-18-15-6-13(9-27(18)21(17)31)8-26(10-15)19(28)11-32-12-20(29)30/h1-5,7,13,15H,6,8-12H2,(H,29,30).

What are the key properties of 2-[2-oxo-2-[6-oxo-5-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethoxy]acetic acid?

2-[2-oxo-2-[6-oxo-5-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethoxy]acetic acid has a molecular weight of 450.41 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-oxo-2-[6-oxo-5-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethoxy]acetic acid is sourced from PubChem (CID 73149224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).