4-[4-[3-[[(4R)-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]oxymethyl]phenyl]-3-(trifluoromethyl)phenoxy]-2-methylbutan-2-ol

C28H28F3NO3 — CID 144562973

About 4-[4-[3-[[(4R)-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]oxymethyl]phenyl]-3-(trifluoromethyl)phenoxy]-2-methylbutan-2-ol

4-[4-[3-[[(4R)-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]oxymethyl]phenyl]-3-(trifluoromethyl)phenoxy]-2-methylbutan-2-ol (PubChem CID 144562973) has the molecular formula C28H28F3NO3 and a molecular weight of 483.53 g/mol. Its IUPAC name is 4-[4-[3-[[(4R)-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]oxymethyl]phenyl]-3-(trifluoromethyl)phenoxy]-2-methylbutan-2-ol.

Molecular Properties

• Compound Name: 4-[4-[3-[[(4R)-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]oxymethyl]phenyl]-3-(trifluoromethyl)phenoxy]-2-methylbutan-2-ol
• PubChem CID: 144562973
• Molecular Formula: C28H28F3NO3
• Molecular Weight: 483.53 g/mol
• Exact Mass: 483.20
• IUPAC Name: 4-[4-[3-[[(4R)-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]oxymethyl]phenyl]-3-(trifluoromethyl)phenoxy]-2-methylbutan-2-ol
• SMILES: CC(C)(O)CCOc1ccc(-c2cccc(COc3cc4c(cn3)C3C[C@@H]3C4)c2)c(C(F)(F)F)c1
• InChI: InChI=1S/C28H28F3NO3/c1-27(2,33)8-9-34-21-6-7-22(25(14-21)28(29,30)31)18-5-3-4-17(10-18)16-35-26-13-20-11-19-12-23(19)24(20)15-32-26/h3-7,10,13-15,19,23,33H,8-9,11-12,16H2,1-2H3/t19-,23?/m0/s1
• InChIKey: UVWRDMAWPYXYRA-HSTJUUNISA-N
• XLogP: 6.55
• TPSA: 51.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.53
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[[(4R)-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]oxymethyl]phenyl]-3-(trifluoromethyl)phenoxy]-2-methylbutan-2-ol?

The IUPAC name of 4-[4-[3-[[(4R)-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]oxymethyl]phenyl]-3-(trifluoromethyl)phenoxy]-2-methylbutan-2-ol (CID 144562973) is 4-[4-[3-[[(4R)-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]oxymethyl]phenyl]-3-(trifluoromethyl)phenoxy]-2-methylbutan-2-ol.

What is the SMILES notation for 4-[4-[3-[[(4R)-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]oxymethyl]phenyl]-3-(trifluoromethyl)phenoxy]-2-methylbutan-2-ol?

The canonical SMILES for 4-[4-[3-[[(4R)-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]oxymethyl]phenyl]-3-(trifluoromethyl)phenoxy]-2-methylbutan-2-ol is CC(C)(O)CCOc1ccc(-c2cccc(COc3cc4c(cn3)C3C[C@@H]3C4)c2)c(C(F)(F)F)c1.

What is the InChIKey of 4-[4-[3-[[(4R)-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]oxymethyl]phenyl]-3-(trifluoromethyl)phenoxy]-2-methylbutan-2-ol?

The InChIKey is UVWRDMAWPYXYRA-HSTJUUNISA-N. The full InChI is InChI=1S/C28H28F3NO3/c1-27(2,33)8-9-34-21-6-7-22(25(14-21)28(29,30)31)18-5-3-4-17(10-18)16-35-26-13-20-11-19-12-23(19)24(20)15-32-26/h3-7,10,13-15,19,23,33H,8-9,11-12,16H2,1-2H3/t19-,23?/m0/s1.

What are the key properties of 4-[4-[3-[[(4R)-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]oxymethyl]phenyl]-3-(trifluoromethyl)phenoxy]-2-methylbutan-2-ol?

4-[4-[3-[[(4R)-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]oxymethyl]phenyl]-3-(trifluoromethyl)phenoxy]-2-methylbutan-2-ol has a molecular weight of 483.53 g/mol, XLogP of 6.55, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-[[(4R)-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]oxymethyl]phenyl]-3-(trifluoromethyl)phenoxy]-2-methylbutan-2-ol is sourced from PubChem (CID 144562973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).