methyl 4-[3-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]benzoate

C29H27F3N4O6 — CID 57406280

About methyl 4-[3-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]benzoate

methyl 4-[3-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]benzoate (PubChem CID 57406280) has the molecular formula C29H27F3N4O6 and a molecular weight of 584.55 g/mol. Its IUPAC name is methyl 4-[3-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[3-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]benzoate
• PubChem CID: 57406280
• Molecular Formula: C29H27F3N4O6
• Molecular Weight: 584.55 g/mol
• Exact Mass: 584.19
• IUPAC Name: methyl 4-[3-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]benzoate
• SMILES: COC(=O)c1ccc(-c2nc(N3CCC(OCc4c(-c5ccccc5OC(F)(F)F)noc4C4CC4)CC3)no2)cc1
• InChI: InChI=1S/C29H27F3N4O6/c1-38-27(37)19-10-8-18(9-11-19)26-33-28(35-42-26)36-14-12-20(13-15-36)39-16-22-24(34-41-25(22)17-6-7-17)21-4-2-3-5-23(21)40-29(30,31)32/h2-5,8-11,17,20H,6-7,12-16H2,1H3
• InChIKey: ZCYNBZKNTKQGBH-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 112.95 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.55
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]benzoate?

The IUPAC name of methyl 4-[3-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]benzoate (CID 57406280) is methyl 4-[3-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]benzoate.

What is the SMILES notation for methyl 4-[3-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]benzoate?

The canonical SMILES for methyl 4-[3-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]benzoate is COC(=O)c1ccc(-c2nc(N3CCC(OCc4c(-c5ccccc5OC(F)(F)F)noc4C4CC4)CC3)no2)cc1.

What is the InChIKey of methyl 4-[3-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]benzoate?

The InChIKey is ZCYNBZKNTKQGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N4O6/c1-38-27(37)19-10-8-18(9-11-19)26-33-28(35-42-26)36-14-12-20(13-15-36)39-16-22-24(34-41-25(22)17-6-7-17)21-4-2-3-5-23(21)40-29(30,31)32/h2-5,8-11,17,20H,6-7,12-16H2,1H3.

What are the key properties of methyl 4-[3-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]benzoate?

methyl 4-[3-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]benzoate has a molecular weight of 584.55 g/mol, XLogP of 6.14, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[3-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]benzoate is sourced from PubChem (CID 57406280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).