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

C32H27ClF3N3O3 — CID 138591711

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

6-[2-[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-(trifluoromethyl)quinoline-2-carboxylic acid (PubChem CID 138591711) has the molecular formula C32H27ClF3N3O3 and a molecular weight of 594.03 g/mol. Its IUPAC name is 6-[2-[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-(trifluoromethyl)quinoline-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[2-[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-(trifluoromethyl)quinoline-2-carboxylic acid
• PubChem CID: 138591711
• Molecular Formula: C32H27ClF3N3O3
• Molecular Weight: 594.03 g/mol
• Exact Mass: 593.17
• IUPAC Name: 6-[2-[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-(trifluoromethyl)quinoline-2-carboxylic acid
• SMILES: Cc1cccc(Cl)c1-c1noc(C2CC2)c1C1=CC2(CCN(c3ccc4nc(C(=O)O)cc(C(F)(F)F)c4c3)CC2)C1
• InChI: InChI=1S/C32H27ClF3N3O3/c1-17-3-2-4-23(33)26(17)28-27(29(42-38-28)18-5-6-18)19-15-31(16-19)9-11-39(12-10-31)20-7-8-24-21(13-20)22(32(34,35)36)14-25(37-24)30(40)41/h2-4,7-8,13-15,18H,5-6,9-12,16H2,1H3,(H,40,41)
• InChIKey: OCPSXWOMCOFBGV-UHFFFAOYSA-N
• XLogP: 8.52
• TPSA: 79.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.03
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 6-[2-[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-(trifluoromethyl)quinoline-2-carboxylic acid (CID 138591711) is 6-[2-[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-(trifluoromethyl)quinoline-2-carboxylic acid.

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

The canonical SMILES for 6-[2-[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-(trifluoromethyl)quinoline-2-carboxylic acid is Cc1cccc(Cl)c1-c1noc(C2CC2)c1C1=CC2(CCN(c3ccc4nc(C(=O)O)cc(C(F)(F)F)c4c3)CC2)C1.

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

The InChIKey is OCPSXWOMCOFBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27ClF3N3O3/c1-17-3-2-4-23(33)26(17)28-27(29(42-38-28)18-5-6-18)19-15-31(16-19)9-11-39(12-10-31)20-7-8-24-21(13-20)22(32(34,35)36)14-25(37-24)30(40)41/h2-4,7-8,13-15,18H,5-6,9-12,16H2,1H3,(H,40,41).

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

6-[2-[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-(trifluoromethyl)quinoline-2-carboxylic acid has a molecular weight of 594.03 g/mol, XLogP of 8.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-(trifluoromethyl)quinoline-2-carboxylic acid is sourced from PubChem (CID 138591711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).