ethyl 3-[[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidine-1-carbonyl]amino]benzoate

C29H30F3N3O6 — CID 162654734

About ethyl 3-[[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidine-1-carbonyl]amino]benzoate

ethyl 3-[[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidine-1-carbonyl]amino]benzoate (PubChem CID 162654734) has the molecular formula C29H30F3N3O6 and a molecular weight of 573.57 g/mol. Its IUPAC name is ethyl 3-[[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidine-1-carbonyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 3-[[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidine-1-carbonyl]amino]benzoate
• PubChem CID: 162654734
• Molecular Formula: C29H30F3N3O6
• Molecular Weight: 573.57 g/mol
• Exact Mass: 573.21
• IUPAC Name: ethyl 3-[[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidine-1-carbonyl]amino]benzoate
• SMILES: CCOC(=O)c1cccc(NC(=O)N2CCC(OCc3c(-c4ccccc4OC(F)(F)F)noc3C3CC3)CC2)c1
• InChI: InChI=1S/C29H30F3N3O6/c1-2-38-27(36)19-6-5-7-20(16-19)33-28(37)35-14-12-21(13-15-35)39-17-23-25(34-41-26(23)18-10-11-18)22-8-3-4-9-24(22)40-29(30,31)32/h3-9,16,18,21H,2,10-15,17H2,1H3,(H,33,37)
• InChIKey: WJJWXIAGVLHRRT-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 103.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.57
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl 3-[[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidine-1-carbonyl]amino]benzoate (CID 162654734) is ethyl 3-[[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidine-1-carbonyl]amino]benzoate.

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

The canonical SMILES for ethyl 3-[[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidine-1-carbonyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)N2CCC(OCc3c(-c4ccccc4OC(F)(F)F)noc3C3CC3)CC2)c1.

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

The InChIKey is WJJWXIAGVLHRRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N3O6/c1-2-38-27(36)19-6-5-7-20(16-19)33-28(37)35-14-12-21(13-15-35)39-17-23-25(34-41-26(23)18-10-11-18)22-8-3-4-9-24(22)40-29(30,31)32/h3-9,16,18,21H,2,10-15,17H2,1H3,(H,33,37).

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

ethyl 3-[[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidine-1-carbonyl]amino]benzoate has a molecular weight of 573.57 g/mol, XLogP of 6.51, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidine-1-carbonyl]amino]benzoate is sourced from PubChem (CID 162654734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).