6-[2-[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-3-yl]-4-ethoxyquinoline-2-carboxylic acid

C33H30F3N3O4 — CID 155092702

About 6-[2-[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-3-yl]-4-ethoxyquinoline-2-carboxylic acid

6-[2-[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-3-yl]-4-ethoxyquinoline-2-carboxylic acid (PubChem CID 155092702) has the molecular formula C33H30F3N3O4 and a molecular weight of 589.61 g/mol. Its IUPAC name is 6-[2-[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-3-yl]-4-ethoxyquinoline-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[2-[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-3-yl]-4-ethoxyquinoline-2-carboxylic acid
• PubChem CID: 155092702
• Molecular Formula: C33H30F3N3O4
• Molecular Weight: 589.61 g/mol
• Exact Mass: 589.22
• IUPAC Name: 6-[2-[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-3-yl]-4-ethoxyquinoline-2-carboxylic acid
• SMILES: CCOc1cc(C(=O)O)nc2ccc(C3=C(c4c(-c5ccccc5C(F)(F)F)noc4C4CC4)CC34CCNCC4)cc12
• InChI: InChI=1S/C33H30F3N3O4/c1-2-42-26-16-25(31(40)41)38-24-10-9-19(15-21(24)26)28-22(17-32(28)11-13-37-14-12-32)27-29(39-43-30(27)18-7-8-18)20-5-3-4-6-23(20)33(34,35)36/h3-6,9-10,15-16,18,37H,2,7-8,11-14,17H2,1H3,(H,40,41)
• InChIKey: CJPCOYDWMOZQDS-UHFFFAOYSA-N
• XLogP: 7.57
• TPSA: 97.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.61
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[2-[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-3-yl]-4-ethoxyquinoline-2-carboxylic acid?

The IUPAC name of 6-[2-[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-3-yl]-4-ethoxyquinoline-2-carboxylic acid (CID 155092702) is 6-[2-[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-3-yl]-4-ethoxyquinoline-2-carboxylic acid.

What is the SMILES notation for 6-[2-[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-3-yl]-4-ethoxyquinoline-2-carboxylic acid?

The canonical SMILES for 6-[2-[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-3-yl]-4-ethoxyquinoline-2-carboxylic acid is CCOc1cc(C(=O)O)nc2ccc(C3=C(c4c(-c5ccccc5C(F)(F)F)noc4C4CC4)CC34CCNCC4)cc12.

What is the InChIKey of 6-[2-[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-3-yl]-4-ethoxyquinoline-2-carboxylic acid?

The InChIKey is CJPCOYDWMOZQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F3N3O4/c1-2-42-26-16-25(31(40)41)38-24-10-9-19(15-21(24)26)28-22(17-32(28)11-13-37-14-12-32)27-29(39-43-30(27)18-7-8-18)20-5-3-4-6-23(20)33(34,35)36/h3-6,9-10,15-16,18,37H,2,7-8,11-14,17H2,1H3,(H,40,41).

What are the key properties of 6-[2-[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-3-yl]-4-ethoxyquinoline-2-carboxylic acid?

6-[2-[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-3-yl]-4-ethoxyquinoline-2-carboxylic acid has a molecular weight of 589.61 g/mol, XLogP of 7.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-3-yl]-4-ethoxyquinoline-2-carboxylic acid is sourced from PubChem (CID 155092702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).