ethyl 3-[4-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]phenyl]propanoate

C30H33F3N2O5 — CID 169227527

About ethyl 3-[4-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]phenyl]propanoate

ethyl 3-[4-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]phenyl]propanoate (PubChem CID 169227527) has the molecular formula C30H33F3N2O5 and a molecular weight of 558.60 g/mol. Its IUPAC name is ethyl 3-[4-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]phenyl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[4-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]phenyl]propanoate
• PubChem CID: 169227527
• Molecular Formula: C30H33F3N2O5
• Molecular Weight: 558.60 g/mol
• Exact Mass: 558.23
• IUPAC Name: ethyl 3-[4-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]phenyl]propanoate
• SMILES: CCOC(=O)CCc1ccc(N2CCC(OCc3c(-c4ccccc4OC(F)(F)F)noc3C3CC3)CC2)cc1
• InChI: InChI=1S/C30H33F3N2O5/c1-2-37-27(36)14-9-20-7-12-22(13-8-20)35-17-15-23(16-18-35)38-19-25-28(34-40-29(25)21-10-11-21)24-5-3-4-6-26(24)39-30(31,32)33/h3-8,12-13,21,23H,2,9-11,14-19H2,1H3
• InChIKey: IWWWYBZQZBTUTD-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 74.03 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.60
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl 3-[4-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]phenyl]propanoate (CID 169227527) is ethyl 3-[4-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]phenyl]propanoate.

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

The canonical SMILES for ethyl 3-[4-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]phenyl]propanoate is CCOC(=O)CCc1ccc(N2CCC(OCc3c(-c4ccccc4OC(F)(F)F)noc3C3CC3)CC2)cc1.

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

The InChIKey is IWWWYBZQZBTUTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N2O5/c1-2-37-27(36)14-9-20-7-12-22(13-8-20)35-17-15-23(16-18-35)38-19-25-28(34-40-29(25)21-10-11-21)24-5-3-4-6-26(24)39-30(31,32)33/h3-8,12-13,21,23H,2,9-11,14-19H2,1H3.

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

ethyl 3-[4-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]phenyl]propanoate has a molecular weight of 558.60 g/mol, XLogP of 6.80, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[4-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]phenyl]propanoate is sourced from PubChem (CID 169227527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).