3-[4-[[8-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]oxymethyl]-2-methylphenyl]furan-2-carboxylic acid

C34H33F3N2O6 — CID 165146918

About 3-[4-[[8-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]oxymethyl]-2-methylphenyl]furan-2-carboxylic acid

3-[4-[[8-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]oxymethyl]-2-methylphenyl]furan-2-carboxylic acid (PubChem CID 165146918) has the molecular formula C34H33F3N2O6 and a molecular weight of 622.64 g/mol. Its IUPAC name is 3-[4-[[8-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]oxymethyl]-2-methylphenyl]furan-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[4-[[8-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]oxymethyl]-2-methylphenyl]furan-2-carboxylic acid
• PubChem CID: 165146918
• Molecular Formula: C34H33F3N2O6
• Molecular Weight: 622.64 g/mol
• Exact Mass: 622.23
• IUPAC Name: 3-[4-[[8-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]oxymethyl]-2-methylphenyl]furan-2-carboxylic acid
• SMILES: Cc1cc(COC2CC3CCC(C2)N3Cc2c(-c3ccccc3OC(F)(F)F)noc2C2CC2)ccc1-c1ccoc1C(=O)O
• InChI: InChI=1S/C34H33F3N2O6/c1-19-14-20(6-11-25(19)26-12-13-42-32(26)33(40)41)18-43-24-15-22-9-10-23(16-24)39(22)17-28-30(38-45-31(28)21-7-8-21)27-4-2-3-5-29(27)44-34(35,36)37/h2-6,11-14,21-24H,7-10,15-18H2,1H3,(H,40,41)
• InChIKey: MGTQYKRMKUZSGT-UHFFFAOYSA-N
• XLogP: 8.10
• TPSA: 98.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.64
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[8-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]oxymethyl]-2-methylphenyl]furan-2-carboxylic acid?

The IUPAC name of 3-[4-[[8-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]oxymethyl]-2-methylphenyl]furan-2-carboxylic acid (CID 165146918) is 3-[4-[[8-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]oxymethyl]-2-methylphenyl]furan-2-carboxylic acid.

What is the SMILES notation for 3-[4-[[8-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]oxymethyl]-2-methylphenyl]furan-2-carboxylic acid?

The canonical SMILES for 3-[4-[[8-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]oxymethyl]-2-methylphenyl]furan-2-carboxylic acid is Cc1cc(COC2CC3CCC(C2)N3Cc2c(-c3ccccc3OC(F)(F)F)noc2C2CC2)ccc1-c1ccoc1C(=O)O.

What is the InChIKey of 3-[4-[[8-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]oxymethyl]-2-methylphenyl]furan-2-carboxylic acid?

The InChIKey is MGTQYKRMKUZSGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F3N2O6/c1-19-14-20(6-11-25(19)26-12-13-42-32(26)33(40)41)18-43-24-15-22-9-10-23(16-24)39(22)17-28-30(38-45-31(28)21-7-8-21)27-4-2-3-5-29(27)44-34(35,36)37/h2-6,11-14,21-24H,7-10,15-18H2,1H3,(H,40,41).

What are the key properties of 3-[4-[[8-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]oxymethyl]-2-methylphenyl]furan-2-carboxylic acid?

3-[4-[[8-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]oxymethyl]-2-methylphenyl]furan-2-carboxylic acid has a molecular weight of 622.64 g/mol, XLogP of 8.10, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[8-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]oxymethyl]-2-methylphenyl]furan-2-carboxylic acid is sourced from PubChem (CID 165146918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).