[4-cyclobutyloxy-6-[2-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]quinolin-2-yl]-(5-methyl-1,3,4-oxadiazol-2-yl)methanone

C39H38F3N5O4 — CID 142581971

About [4-cyclobutyloxy-6-[2-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]quinolin-2-yl]-(5-methyl-1,3,4-oxadiazol-2-yl)methanone

[4-cyclobutyloxy-6-[2-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]quinolin-2-yl]-(5-methyl-1,3,4-oxadiazol-2-yl)methanone (PubChem CID 142581971) has the molecular formula C39H38F3N5O4 and a molecular weight of 697.76 g/mol. Its IUPAC name is [4-cyclobutyloxy-6-[2-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]quinolin-2-yl]-(5-methyl-1,3,4-oxadiazol-2-yl)methanone.

Molecular Properties

• Compound Name: [4-cyclobutyloxy-6-[2-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]quinolin-2-yl]-(5-methyl-1,3,4-oxadiazol-2-yl)methanone
• PubChem CID: 142581971
• Molecular Formula: C39H38F3N5O4
• Molecular Weight: 697.76 g/mol
• Exact Mass: 697.29
• IUPAC Name: [4-cyclobutyloxy-6-[2-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]quinolin-2-yl]-(5-methyl-1,3,4-oxadiazol-2-yl)methanone
• SMILES: Cc1nnc(C(=O)c2cc(OC3CCC3)c3cc(N4CCC5(CC4)CC(Cc4c(-c6ccccc6C(F)(F)F)noc4C4CC4)C5)ccc3n2)o1
• InChI: InChI=1S/C39H38F3N5O4/c1-22-44-45-37(49-22)35(48)32-19-33(50-26-5-4-6-26)28-18-25(11-12-31(28)43-32)47-15-13-38(14-16-47)20-23(21-38)17-29-34(46-51-36(29)24-9-10-24)27-7-2-3-8-30(27)39(40,41)42/h2-3,7-8,11-12,18-19,23-24,26H,4-6,9-10,13-17,20-21H2,1H3
• InChIKey: CLBQGOPRIYTLBN-UHFFFAOYSA-N
• XLogP: 8.88
• TPSA: 107.38 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.76
LogP ≤ 5	8.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [4-cyclobutyloxy-6-[2-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]quinolin-2-yl]-(5-methyl-1,3,4-oxadiazol-2-yl)methanone?

The IUPAC name of [4-cyclobutyloxy-6-[2-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]quinolin-2-yl]-(5-methyl-1,3,4-oxadiazol-2-yl)methanone (CID 142581971) is [4-cyclobutyloxy-6-[2-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]quinolin-2-yl]-(5-methyl-1,3,4-oxadiazol-2-yl)methanone.

What is the SMILES notation for [4-cyclobutyloxy-6-[2-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]quinolin-2-yl]-(5-methyl-1,3,4-oxadiazol-2-yl)methanone?

The canonical SMILES for [4-cyclobutyloxy-6-[2-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]quinolin-2-yl]-(5-methyl-1,3,4-oxadiazol-2-yl)methanone is Cc1nnc(C(=O)c2cc(OC3CCC3)c3cc(N4CCC5(CC4)CC(Cc4c(-c6ccccc6C(F)(F)F)noc4C4CC4)C5)ccc3n2)o1.

What is the InChIKey of [4-cyclobutyloxy-6-[2-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]quinolin-2-yl]-(5-methyl-1,3,4-oxadiazol-2-yl)methanone?

The InChIKey is CLBQGOPRIYTLBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38F3N5O4/c1-22-44-45-37(49-22)35(48)32-19-33(50-26-5-4-6-26)28-18-25(11-12-31(28)43-32)47-15-13-38(14-16-47)20-23(21-38)17-29-34(46-51-36(29)24-9-10-24)27-7-2-3-8-30(27)39(40,41)42/h2-3,7-8,11-12,18-19,23-24,26H,4-6,9-10,13-17,20-21H2,1H3.

What are the key properties of [4-cyclobutyloxy-6-[2-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]quinolin-2-yl]-(5-methyl-1,3,4-oxadiazol-2-yl)methanone?

[4-cyclobutyloxy-6-[2-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]quinolin-2-yl]-(5-methyl-1,3,4-oxadiazol-2-yl)methanone has a molecular weight of 697.76 g/mol, XLogP of 8.88, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-cyclobutyloxy-6-[2-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]quinolin-2-yl]-(5-methyl-1,3,4-oxadiazol-2-yl)methanone is sourced from PubChem (CID 142581971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).