2-[[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]bicyclo[3.2.1]octane-8-carbonyl]amino]benzoic acid

C30H29F3N2O6 — CID 134480224

About 2-[[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]bicyclo[3.2.1]octane-8-carbonyl]amino]benzoic acid

2-[[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]bicyclo[3.2.1]octane-8-carbonyl]amino]benzoic acid (PubChem CID 134480224) has the molecular formula C30H29F3N2O6 and a molecular weight of 570.56 g/mol. Its IUPAC name is 2-[[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]bicyclo[3.2.1]octane-8-carbonyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 2-[[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]bicyclo[3.2.1]octane-8-carbonyl]amino]benzoic acid
• PubChem CID: 134480224
• Molecular Formula: C30H29F3N2O6
• Molecular Weight: 570.56 g/mol
• Exact Mass: 570.20
• IUPAC Name: 2-[[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]bicyclo[3.2.1]octane-8-carbonyl]amino]benzoic acid
• SMILES: O=C(O)c1ccccc1NC(=O)C1C2CCC1CC(OCc1c(-c3ccccc3OC(F)(F)F)noc1C1CC1)C2
• InChI: InChI=1S/C30H29F3N2O6/c31-30(32,33)40-24-8-4-2-6-21(24)26-22(27(41-35-26)16-9-10-16)15-39-19-13-17-11-12-18(14-19)25(17)28(36)34-23-7-3-1-5-20(23)29(37)38/h1-8,16-19,25H,9-15H2,(H,34,36)(H,37,38)
• InChIKey: WEYVZQMICDCKBK-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 110.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.56
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]bicyclo[3.2.1]octane-8-carbonyl]amino]benzoic acid?

The IUPAC name of 2-[[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]bicyclo[3.2.1]octane-8-carbonyl]amino]benzoic acid (CID 134480224) is 2-[[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]bicyclo[3.2.1]octane-8-carbonyl]amino]benzoic acid.

What is the SMILES notation for 2-[[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]bicyclo[3.2.1]octane-8-carbonyl]amino]benzoic acid?

The canonical SMILES for 2-[[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]bicyclo[3.2.1]octane-8-carbonyl]amino]benzoic acid is O=C(O)c1ccccc1NC(=O)C1C2CCC1CC(OCc1c(-c3ccccc3OC(F)(F)F)noc1C1CC1)C2.

What is the InChIKey of 2-[[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]bicyclo[3.2.1]octane-8-carbonyl]amino]benzoic acid?

The InChIKey is WEYVZQMICDCKBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N2O6/c31-30(32,33)40-24-8-4-2-6-21(24)26-22(27(41-35-26)16-9-10-16)15-39-19-13-17-11-12-18(14-19)25(17)28(36)34-23-7-3-1-5-20(23)29(37)38/h1-8,16-19,25H,9-15H2,(H,34,36)(H,37,38).

What are the key properties of 2-[[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]bicyclo[3.2.1]octane-8-carbonyl]amino]benzoic acid?

2-[[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]bicyclo[3.2.1]octane-8-carbonyl]amino]benzoic acid has a molecular weight of 570.56 g/mol, XLogP of 6.78, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]bicyclo[3.2.1]octane-8-carbonyl]amino]benzoic acid is sourced from PubChem (CID 134480224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).