8-[[5-[4-(2,6-diazaspiro[3.3]heptan-2-yl)-2-fluorophenyl]-2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene

C28H24F5N3O — CID 139354897

About 8-[[5-[4-(2,6-diazaspiro[3.3]heptan-2-yl)-2-fluorophenyl]-2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene

8-[[5-[4-(2,6-diazaspiro[3.3]heptan-2-yl)-2-fluorophenyl]-2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene (PubChem CID 139354897) has the molecular formula C28H24F5N3O and a molecular weight of 513.51 g/mol. Its IUPAC name is 8-[[5-[4-(2,6-diazaspiro[3.3]heptan-2-yl)-2-fluorophenyl]-2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene.

Molecular Properties

• Compound Name: 8-[[5-[4-(2,6-diazaspiro[3.3]heptan-2-yl)-2-fluorophenyl]-2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene
• PubChem CID: 139354897
• Molecular Formula: C28H24F5N3O
• Molecular Weight: 513.51 g/mol
• Exact Mass: 513.18
• IUPAC Name: 8-[[5-[4-(2,6-diazaspiro[3.3]heptan-2-yl)-2-fluorophenyl]-2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene
• SMILES: Fc1cc(C(F)(F)F)c(-c2ccc(N3CC4(CNC4)C3)cc2F)cc1COc1cc2c(cn1)C1CC1C2
• InChI: InChI=1S/C28H24F5N3O/c29-24-8-23(28(31,32)33)21(19-2-1-18(7-25(19)30)36-13-27(14-36)11-34-12-27)5-17(24)10-37-26-6-16-3-15-4-20(15)22(16)9-35-26/h1-2,5-9,15,20,34H,3-4,10-14H2
• InChIKey: CVLMGYUJAGRHCA-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 37.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.51
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 8-[[5-[4-(2,6-diazaspiro[3.3]heptan-2-yl)-2-fluorophenyl]-2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene?

The IUPAC name of 8-[[5-[4-(2,6-diazaspiro[3.3]heptan-2-yl)-2-fluorophenyl]-2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene (CID 139354897) is 8-[[5-[4-(2,6-diazaspiro[3.3]heptan-2-yl)-2-fluorophenyl]-2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene.

What is the SMILES notation for 8-[[5-[4-(2,6-diazaspiro[3.3]heptan-2-yl)-2-fluorophenyl]-2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene?

The canonical SMILES for 8-[[5-[4-(2,6-diazaspiro[3.3]heptan-2-yl)-2-fluorophenyl]-2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene is Fc1cc(C(F)(F)F)c(-c2ccc(N3CC4(CNC4)C3)cc2F)cc1COc1cc2c(cn1)C1CC1C2.

What is the InChIKey of 8-[[5-[4-(2,6-diazaspiro[3.3]heptan-2-yl)-2-fluorophenyl]-2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene?

The InChIKey is CVLMGYUJAGRHCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F5N3O/c29-24-8-23(28(31,32)33)21(19-2-1-18(7-25(19)30)36-13-27(14-36)11-34-12-27)5-17(24)10-37-26-6-16-3-15-4-20(15)22(16)9-35-26/h1-2,5-9,15,20,34H,3-4,10-14H2.

What are the key properties of 8-[[5-[4-(2,6-diazaspiro[3.3]heptan-2-yl)-2-fluorophenyl]-2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene?

8-[[5-[4-(2,6-diazaspiro[3.3]heptan-2-yl)-2-fluorophenyl]-2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene has a molecular weight of 513.51 g/mol, XLogP of 5.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[5-[4-(2,6-diazaspiro[3.3]heptan-2-yl)-2-fluorophenyl]-2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene is sourced from PubChem (CID 139354897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).