2-[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-8-azabicyclo[3.2.1]octane-8-carbonyl]-1,3-dihydroisoindole-5-carboxylic acid

C32H32F3N3O6 — CID 134533012

About 2-[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-8-azabicyclo[3.2.1]octane-8-carbonyl]-1,3-dihydroisoindole-5-carboxylic acid

2-[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-8-azabicyclo[3.2.1]octane-8-carbonyl]-1,3-dihydroisoindole-5-carboxylic acid (PubChem CID 134533012) has the molecular formula C32H32F3N3O6 and a molecular weight of 611.62 g/mol. Its IUPAC name is 2-[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-8-azabicyclo[3.2.1]octane-8-carbonyl]-1,3-dihydroisoindole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-8-azabicyclo[3.2.1]octane-8-carbonyl]-1,3-dihydroisoindole-5-carboxylic acid
• PubChem CID: 134533012
• Molecular Formula: C32H32F3N3O6
• Molecular Weight: 611.62 g/mol
• Exact Mass: 611.22
• IUPAC Name: 2-[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-8-azabicyclo[3.2.1]octane-8-carbonyl]-1,3-dihydroisoindole-5-carboxylic acid
• SMILES: O=C(O)c1ccc2c(c1)CN(C(=O)N1C3CCC(COCc4c(-c5ccccc5OC(F)(F)F)noc4C4CC4)C1CC3)C2
• InChI: InChI=1S/C32H32F3N3O6/c33-32(34,35)43-27-4-2-1-3-24(27)28-25(29(44-36-28)18-5-6-18)17-42-16-21-9-10-23-11-12-26(21)38(23)31(41)37-14-20-8-7-19(30(39)40)13-22(20)15-37/h1-4,7-8,13,18,21,23,26H,5-6,9-12,14-17H2,(H,39,40)
• InChIKey: GHJJUPCISLBCNL-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 105.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.62
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-8-azabicyclo[3.2.1]octane-8-carbonyl]-1,3-dihydroisoindole-5-carboxylic acid?

The IUPAC name of 2-[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-8-azabicyclo[3.2.1]octane-8-carbonyl]-1,3-dihydroisoindole-5-carboxylic acid (CID 134533012) is 2-[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-8-azabicyclo[3.2.1]octane-8-carbonyl]-1,3-dihydroisoindole-5-carboxylic acid.

What is the SMILES notation for 2-[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-8-azabicyclo[3.2.1]octane-8-carbonyl]-1,3-dihydroisoindole-5-carboxylic acid?

The canonical SMILES for 2-[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-8-azabicyclo[3.2.1]octane-8-carbonyl]-1,3-dihydroisoindole-5-carboxylic acid is O=C(O)c1ccc2c(c1)CN(C(=O)N1C3CCC(COCc4c(-c5ccccc5OC(F)(F)F)noc4C4CC4)C1CC3)C2.

What is the InChIKey of 2-[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-8-azabicyclo[3.2.1]octane-8-carbonyl]-1,3-dihydroisoindole-5-carboxylic acid?

The InChIKey is GHJJUPCISLBCNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F3N3O6/c33-32(34,35)43-27-4-2-1-3-24(27)28-25(29(44-36-28)18-5-6-18)17-42-16-21-9-10-23-11-12-26(21)38(23)31(41)37-14-20-8-7-19(30(39)40)13-22(20)15-37/h1-4,7-8,13,18,21,23,26H,5-6,9-12,14-17H2,(H,39,40).

What are the key properties of 2-[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-8-azabicyclo[3.2.1]octane-8-carbonyl]-1,3-dihydroisoindole-5-carboxylic acid?

2-[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-8-azabicyclo[3.2.1]octane-8-carbonyl]-1,3-dihydroisoindole-5-carboxylic acid has a molecular weight of 611.62 g/mol, XLogP of 6.71, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-8-azabicyclo[3.2.1]octane-8-carbonyl]-1,3-dihydroisoindole-5-carboxylic acid is sourced from PubChem (CID 134533012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).