8-[[2-fluoro-5-[2-methyl-4-(3-methylsulfonylpropoxy)phenyl]-4-(trifluoromethyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene

C28H27F4NO4S — CID 144825588

About 8-[[2-fluoro-5-[2-methyl-4-(3-methylsulfonylpropoxy)phenyl]-4-(trifluoromethyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene

8-[[2-fluoro-5-[2-methyl-4-(3-methylsulfonylpropoxy)phenyl]-4-(trifluoromethyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene (PubChem CID 144825588) has the molecular formula C28H27F4NO4S and a molecular weight of 549.59 g/mol. Its IUPAC name is 8-[[2-fluoro-5-[2-methyl-4-(3-methylsulfonylpropoxy)phenyl]-4-(trifluoromethyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene.

Molecular Properties

• Compound Name: 8-[[2-fluoro-5-[2-methyl-4-(3-methylsulfonylpropoxy)phenyl]-4-(trifluoromethyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene
• PubChem CID: 144825588
• Molecular Formula: C28H27F4NO4S
• Molecular Weight: 549.59 g/mol
• Exact Mass: 549.16
• IUPAC Name: 8-[[2-fluoro-5-[2-methyl-4-(3-methylsulfonylpropoxy)phenyl]-4-(trifluoromethyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene
• SMILES: Cc1cc(OCCCS(C)(=O)=O)ccc1-c1cc(COc2cc3c(cn2)C2CC2C3)c(F)cc1C(F)(F)F
• InChI: InChI=1S/C28H27F4NO4S/c1-16-8-20(36-6-3-7-38(2,34)35)4-5-21(16)23-11-19(26(29)13-25(23)28(30,31)32)15-37-27-12-18-9-17-10-22(17)24(18)14-33-27/h4-5,8,11-14,17,22H,3,6-7,9-10,15H2,1-2H3
• InChIKey: HLSYHOWITMAOMG-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 65.49 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.59
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[[2-fluoro-5-[2-methyl-4-(3-methylsulfonylpropoxy)phenyl]-4-(trifluoromethyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene?

The IUPAC name of 8-[[2-fluoro-5-[2-methyl-4-(3-methylsulfonylpropoxy)phenyl]-4-(trifluoromethyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene (CID 144825588) is 8-[[2-fluoro-5-[2-methyl-4-(3-methylsulfonylpropoxy)phenyl]-4-(trifluoromethyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene.

What is the SMILES notation for 8-[[2-fluoro-5-[2-methyl-4-(3-methylsulfonylpropoxy)phenyl]-4-(trifluoromethyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene?

The canonical SMILES for 8-[[2-fluoro-5-[2-methyl-4-(3-methylsulfonylpropoxy)phenyl]-4-(trifluoromethyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene is Cc1cc(OCCCS(C)(=O)=O)ccc1-c1cc(COc2cc3c(cn2)C2CC2C3)c(F)cc1C(F)(F)F.

What is the InChIKey of 8-[[2-fluoro-5-[2-methyl-4-(3-methylsulfonylpropoxy)phenyl]-4-(trifluoromethyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene?

The InChIKey is HLSYHOWITMAOMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F4NO4S/c1-16-8-20(36-6-3-7-38(2,34)35)4-5-21(16)23-11-19(26(29)13-25(23)28(30,31)32)15-37-27-12-18-9-17-10-22(17)24(18)14-33-27/h4-5,8,11-14,17,22H,3,6-7,9-10,15H2,1-2H3.

What are the key properties of 8-[[2-fluoro-5-[2-methyl-4-(3-methylsulfonylpropoxy)phenyl]-4-(trifluoromethyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene?

8-[[2-fluoro-5-[2-methyl-4-(3-methylsulfonylpropoxy)phenyl]-4-(trifluoromethyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene has a molecular weight of 549.59 g/mol, XLogP of 6.27, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[2-fluoro-5-[2-methyl-4-(3-methylsulfonylpropoxy)phenyl]-4-(trifluoromethyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene is sourced from PubChem (CID 144825588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).