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

C32H28F3N3O4 — CID 138591708

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

6-[2-[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-methoxyquinoline-2-carboxylic acid (PubChem CID 138591708) has the molecular formula C32H28F3N3O4 and a molecular weight of 575.59 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-7-yl]-4-methoxyquinoline-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-7-yl]-4-methoxyquinoline-2-carboxylic acid
• PubChem CID: 138591708
• Molecular Formula: C32H28F3N3O4
• Molecular Weight: 575.59 g/mol
• Exact Mass: 575.20
• IUPAC Name: 6-[2-[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-methoxyquinoline-2-carboxylic acid
• SMILES: COc1cc(C(=O)O)nc2ccc(N3CCC4(C=C(c5c(-c6ccccc6C(F)(F)F)noc5C5CC5)C4)CC3)cc12
• InChI: InChI=1S/C32H28F3N3O4/c1-41-26-15-25(30(39)40)36-24-9-8-20(14-22(24)26)38-12-10-31(11-13-38)16-19(17-31)27-28(37-42-29(27)18-6-7-18)21-4-2-3-5-23(21)32(33,34)35/h2-5,8-9,14-16,18H,6-7,10-13,17H2,1H3,(H,39,40)
• InChIKey: ZDZISTYHQOHAQA-UHFFFAOYSA-N
• XLogP: 7.57
• TPSA: 88.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.59
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	1
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-7-yl]-4-methoxyquinoline-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-7-yl]-4-methoxyquinoline-2-carboxylic acid (CID 138591708) is 6-[2-[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-methoxyquinoline-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-7-yl]-4-methoxyquinoline-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-7-yl]-4-methoxyquinoline-2-carboxylic acid is COc1cc(C(=O)O)nc2ccc(N3CCC4(C=C(c5c(-c6ccccc6C(F)(F)F)noc5C5CC5)C4)CC3)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-7-yl]-4-methoxyquinoline-2-carboxylic acid?

The InChIKey is ZDZISTYHQOHAQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F3N3O4/c1-41-26-15-25(30(39)40)36-24-9-8-20(14-22(24)26)38-12-10-31(11-13-38)16-19(17-31)27-28(37-42-29(27)18-6-7-18)21-4-2-3-5-23(21)32(33,34)35/h2-5,8-9,14-16,18H,6-7,10-13,17H2,1H3,(H,39,40).

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-7-yl]-4-methoxyquinoline-2-carboxylic acid?

6-[2-[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-methoxyquinoline-2-carboxylic acid has a molecular weight of 575.59 g/mol, XLogP of 7.57, 6 rotatable bonds, 1 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-7-yl]-4-methoxyquinoline-2-carboxylic acid is sourced from PubChem (CID 138591708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).