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

C33H30F4N2O6 — CID 165146954

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]-3-fluorophenyl]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]-3-fluorophenyl]furan-2-carboxylic acid (PubChem CID 165146954) has the molecular formula C33H30F4N2O6 and a molecular weight of 626.60 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]-3-fluorophenyl]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]-3-fluorophenyl]furan-2-carboxylic acid
• PubChem CID: 165146954
• Molecular Formula: C33H30F4N2O6
• Molecular Weight: 626.60 g/mol
• Exact Mass: 626.20
• 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]-3-fluorophenyl]furan-2-carboxylic acid
• SMILES: O=C(O)c1occc1-c1ccc(COC2CC3CCC(C2)N3Cc2c(-c3ccccc3OC(F)(F)F)noc2C2CC2)c(F)c1
• InChI: InChI=1S/C33H30F4N2O6/c34-27-13-19(24-11-12-42-31(24)32(40)41)7-8-20(27)17-43-23-14-21-9-10-22(15-23)39(21)16-26-29(38-45-30(26)18-5-6-18)25-3-1-2-4-28(25)44-33(35,36)37/h1-4,7-8,11-13,18,21-23H,5-6,9-10,14-17H2,(H,40,41)
• InChIKey: QIUBTZWDZBKBPD-UHFFFAOYSA-N
• XLogP: 7.93
• 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	626.60
LogP ≤ 5	7.93
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]-3-fluorophenyl]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]-3-fluorophenyl]furan-2-carboxylic acid (CID 165146954) 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]-3-fluorophenyl]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]-3-fluorophenyl]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]-3-fluorophenyl]furan-2-carboxylic acid is O=C(O)c1occc1-c1ccc(COC2CC3CCC(C2)N3Cc2c(-c3ccccc3OC(F)(F)F)noc2C2CC2)c(F)c1.

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]-3-fluorophenyl]furan-2-carboxylic acid?

The InChIKey is QIUBTZWDZBKBPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F4N2O6/c34-27-13-19(24-11-12-42-31(24)32(40)41)7-8-20(27)17-43-23-14-21-9-10-22(15-23)39(21)16-26-29(38-45-30(26)18-5-6-18)25-3-1-2-4-28(25)44-33(35,36)37/h1-4,7-8,11-13,18,21-23H,5-6,9-10,14-17H2,(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]-3-fluorophenyl]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]-3-fluorophenyl]furan-2-carboxylic acid has a molecular weight of 626.60 g/mol, XLogP of 7.93, 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]-3-fluorophenyl]furan-2-carboxylic acid is sourced from PubChem (CID 165146954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).