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

C31H28F6N2O5 — CID 134480396

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

4-[[3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]bicyclo[3.2.1]octane-8-carbonyl]amino]-3-(trifluoromethyl)benzoic acid (PubChem CID 134480396) has the molecular formula C31H28F6N2O5 and a molecular weight of 622.56 g/mol. Its IUPAC name is 4-[[3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]bicyclo[3.2.1]octane-8-carbonyl]amino]-3-(trifluoromethyl)benzoic acid.

Molecular Properties

• Compound Name: 4-[[3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]bicyclo[3.2.1]octane-8-carbonyl]amino]-3-(trifluoromethyl)benzoic acid
• PubChem CID: 134480396
• Molecular Formula: C31H28F6N2O5
• Molecular Weight: 622.56 g/mol
• Exact Mass: 622.19
• IUPAC Name: 4-[[3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]bicyclo[3.2.1]octane-8-carbonyl]amino]-3-(trifluoromethyl)benzoic acid
• SMILES: O=C(O)c1ccc(NC(=O)C2C3CCC2CC(OCc2c(-c4ccccc4C(F)(F)F)noc2C2CC2)C3)c(C(F)(F)F)c1
• InChI: InChI=1S/C31H28F6N2O5/c32-30(33,34)22-4-2-1-3-20(22)26-21(27(44-39-26)15-5-6-15)14-43-19-11-16-7-8-17(12-19)25(16)28(40)38-24-10-9-18(29(41)42)13-23(24)31(35,36)37/h1-4,9-10,13,15-17,19,25H,5-8,11-12,14H2,(H,38,40)(H,41,42)
• InChIKey: ROPPCYDDEMCFEC-UHFFFAOYSA-N
• XLogP: 7.91
• TPSA: 101.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.56
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-[[3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]bicyclo[3.2.1]octane-8-carbonyl]amino]-3-(trifluoromethyl)benzoic acid (CID 134480396) is 4-[[3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]bicyclo[3.2.1]octane-8-carbonyl]amino]-3-(trifluoromethyl)benzoic acid.

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

The canonical SMILES for 4-[[3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]bicyclo[3.2.1]octane-8-carbonyl]amino]-3-(trifluoromethyl)benzoic acid is O=C(O)c1ccc(NC(=O)C2C3CCC2CC(OCc2c(-c4ccccc4C(F)(F)F)noc2C2CC2)C3)c(C(F)(F)F)c1.

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

The InChIKey is ROPPCYDDEMCFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F6N2O5/c32-30(33,34)22-4-2-1-3-20(22)26-21(27(44-39-26)15-5-6-15)14-43-19-11-16-7-8-17(12-19)25(16)28(40)38-24-10-9-18(29(41)42)13-23(24)31(35,36)37/h1-4,9-10,13,15-17,19,25H,5-8,11-12,14H2,(H,38,40)(H,41,42).

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

4-[[3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]bicyclo[3.2.1]octane-8-carbonyl]amino]-3-(trifluoromethyl)benzoic acid has a molecular weight of 622.56 g/mol, XLogP of 7.91, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]bicyclo[3.2.1]octane-8-carbonyl]amino]-3-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 134480396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).