4-[[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-bicyclo[3.2.1]octanyl]sulfamoyl]naphthalene-1-carboxylic acid

C33H31F3N2O7S — CID 155306119

About 4-[[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-bicyclo[3.2.1]octanyl]sulfamoyl]naphthalene-1-carboxylic acid

4-[[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-bicyclo[3.2.1]octanyl]sulfamoyl]naphthalene-1-carboxylic acid (PubChem CID 155306119) has the molecular formula C33H31F3N2O7S and a molecular weight of 656.68 g/mol. Its IUPAC name is 4-[[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-bicyclo[3.2.1]octanyl]sulfamoyl]naphthalene-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-bicyclo[3.2.1]octanyl]sulfamoyl]naphthalene-1-carboxylic acid
• PubChem CID: 155306119
• Molecular Formula: C33H31F3N2O7S
• Molecular Weight: 656.68 g/mol
• Exact Mass: 656.18
• IUPAC Name: 4-[[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-bicyclo[3.2.1]octanyl]sulfamoyl]naphthalene-1-carboxylic acid
• SMILES: O=C(O)c1ccc(S(=O)(=O)NC2C3CCC2CC(OCc2c(-c4ccccc4OC(F)(F)F)noc2C2CC2)C3)c2ccccc12
• InChI: InChI=1S/C33H31F3N2O7S/c34-33(35,36)44-27-8-4-3-7-25(27)30-26(31(45-37-30)18-9-10-18)17-43-21-15-19-11-12-20(16-21)29(19)38-46(41,42)28-14-13-24(32(39)40)22-5-1-2-6-23(22)28/h1-8,13-14,18-21,29,38H,9-12,15-17H2,(H,39,40)
• InChIKey: CYMMVTSCWOXISR-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 127.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.68
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-bicyclo[3.2.1]octanyl]sulfamoyl]naphthalene-1-carboxylic acid?

The IUPAC name of 4-[[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-bicyclo[3.2.1]octanyl]sulfamoyl]naphthalene-1-carboxylic acid (CID 155306119) is 4-[[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-bicyclo[3.2.1]octanyl]sulfamoyl]naphthalene-1-carboxylic acid.

What is the SMILES notation for 4-[[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-bicyclo[3.2.1]octanyl]sulfamoyl]naphthalene-1-carboxylic acid?

The canonical SMILES for 4-[[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-bicyclo[3.2.1]octanyl]sulfamoyl]naphthalene-1-carboxylic acid is O=C(O)c1ccc(S(=O)(=O)NC2C3CCC2CC(OCc2c(-c4ccccc4OC(F)(F)F)noc2C2CC2)C3)c2ccccc12.

What is the InChIKey of 4-[[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-bicyclo[3.2.1]octanyl]sulfamoyl]naphthalene-1-carboxylic acid?

The InChIKey is CYMMVTSCWOXISR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F3N2O7S/c34-33(35,36)44-27-8-4-3-7-25(27)30-26(31(45-37-30)18-9-10-18)17-43-21-15-19-11-12-20(16-21)29(19)38-46(41,42)28-14-13-24(32(39)40)22-5-1-2-6-23(22)28/h1-8,13-14,18-21,29,38H,9-12,15-17H2,(H,39,40).

What are the key properties of 4-[[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-bicyclo[3.2.1]octanyl]sulfamoyl]naphthalene-1-carboxylic acid?

4-[[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-bicyclo[3.2.1]octanyl]sulfamoyl]naphthalene-1-carboxylic acid has a molecular weight of 656.68 g/mol, XLogP of 7.02, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-bicyclo[3.2.1]octanyl]sulfamoyl]naphthalene-1-carboxylic acid is sourced from PubChem (CID 155306119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).