4-[4-[5-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)-4-fluoro-2-(trifluoromethyl)phenyl]-3-fluorophenoxy]-2-methylbutan-2-ol;formic acid

C29H28F5NO5 — CID 144825583

About 4-[4-[5-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)-4-fluoro-2-(trifluoromethyl)phenyl]-3-fluorophenoxy]-2-methylbutan-2-ol;formic acid

4-[4-[5-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)-4-fluoro-2-(trifluoromethyl)phenyl]-3-fluorophenoxy]-2-methylbutan-2-ol;formic acid (PubChem CID 144825583) has the molecular formula C29H28F5NO5 and a molecular weight of 565.54 g/mol. Its IUPAC name is 4-[4-[5-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)-4-fluoro-2-(trifluoromethyl)phenyl]-3-fluorophenoxy]-2-methylbutan-2-ol;formic acid.

Molecular Properties

• Compound Name: 4-[4-[5-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)-4-fluoro-2-(trifluoromethyl)phenyl]-3-fluorophenoxy]-2-methylbutan-2-ol;formic acid
• PubChem CID: 144825583
• Molecular Formula: C29H28F5NO5
• Molecular Weight: 565.54 g/mol
• Exact Mass: 565.19
• IUPAC Name: 4-[4-[5-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)-4-fluoro-2-(trifluoromethyl)phenyl]-3-fluorophenoxy]-2-methylbutan-2-ol;formic acid
• SMILES: CC(C)(O)CCOc1ccc(-c2cc(COc3cc4c(cn3)C3CC3C4)c(F)cc2C(F)(F)F)c(F)c1.O=CO
• InChI: InChI=1S/C28H26F5NO3.CH2O2/c1-27(2,35)5-6-36-18-3-4-19(25(30)11-18)21-9-17(24(29)12-23(21)28(31,32)33)14-37-26-10-16-7-15-8-20(15)22(16)13-34-26;2-1-3/h3-4,9-13,15,20,35H,5-8,14H2,1-2H3;1H,(H,2,3)
• InChIKey: OLFFAPPOLMDPJH-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 88.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.54
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)-4-fluoro-2-(trifluoromethyl)phenyl]-3-fluorophenoxy]-2-methylbutan-2-ol;formic acid?

The IUPAC name of 4-[4-[5-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)-4-fluoro-2-(trifluoromethyl)phenyl]-3-fluorophenoxy]-2-methylbutan-2-ol;formic acid (CID 144825583) is 4-[4-[5-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)-4-fluoro-2-(trifluoromethyl)phenyl]-3-fluorophenoxy]-2-methylbutan-2-ol;formic acid.

What is the SMILES notation for 4-[4-[5-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)-4-fluoro-2-(trifluoromethyl)phenyl]-3-fluorophenoxy]-2-methylbutan-2-ol;formic acid?

The canonical SMILES for 4-[4-[5-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)-4-fluoro-2-(trifluoromethyl)phenyl]-3-fluorophenoxy]-2-methylbutan-2-ol;formic acid is CC(C)(O)CCOc1ccc(-c2cc(COc3cc4c(cn3)C3CC3C4)c(F)cc2C(F)(F)F)c(F)c1.O=CO.

What is the InChIKey of 4-[4-[5-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)-4-fluoro-2-(trifluoromethyl)phenyl]-3-fluorophenoxy]-2-methylbutan-2-ol;formic acid?

The InChIKey is OLFFAPPOLMDPJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F5NO3.CH2O2/c1-27(2,35)5-6-36-18-3-4-19(25(30)11-18)21-9-17(24(29)12-23(21)28(31,32)33)14-37-26-10-16-7-15-8-20(15)22(16)13-34-26;2-1-3/h3-4,9-13,15,20,35H,5-8,14H2,1-2H3;1H,(H,2,3).

What are the key properties of 4-[4-[5-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)-4-fluoro-2-(trifluoromethyl)phenyl]-3-fluorophenoxy]-2-methylbutan-2-ol;formic acid?

4-[4-[5-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)-4-fluoro-2-(trifluoromethyl)phenyl]-3-fluorophenoxy]-2-methylbutan-2-ol;formic acid has a molecular weight of 565.54 g/mol, XLogP of 6.52, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[5-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)-4-fluoro-2-(trifluoromethyl)phenyl]-3-fluorophenoxy]-2-methylbutan-2-ol;formic acid is sourced from PubChem (CID 144825583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).