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

C28H28F3N3O6 — CID 162657648

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

methyl 3-[[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidine-1-carbonyl]amino]benzoate (PubChem CID 162657648) has the molecular formula C28H28F3N3O6 and a molecular weight of 559.54 g/mol. Its IUPAC name is methyl 3-[[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidine-1-carbonyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 3-[[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidine-1-carbonyl]amino]benzoate
• PubChem CID: 162657648
• Molecular Formula: C28H28F3N3O6
• Molecular Weight: 559.54 g/mol
• Exact Mass: 559.19
• IUPAC Name: methyl 3-[[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidine-1-carbonyl]amino]benzoate
• SMILES: COC(=O)c1cccc(NC(=O)N2CCC(OCc3c(-c4ccccc4OC(F)(F)F)noc3C3CC3)CC2)c1
• InChI: InChI=1S/C28H28F3N3O6/c1-37-26(35)18-5-4-6-19(15-18)32-27(36)34-13-11-20(12-14-34)38-16-22-24(33-40-25(22)17-9-10-17)21-7-2-3-8-23(21)39-28(29,30)31/h2-8,15,17,20H,9-14,16H2,1H3,(H,32,36)
• InChIKey: PWMYYSLRIXNELC-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 103.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.54
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl 3-[[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidine-1-carbonyl]amino]benzoate (CID 162657648) is methyl 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 methyl 3-[[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidine-1-carbonyl]amino]benzoate?

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

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

The InChIKey is PWMYYSLRIXNELC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N3O6/c1-37-26(35)18-5-4-6-19(15-18)32-27(36)34-13-11-20(12-14-34)38-16-22-24(33-40-25(22)17-9-10-17)21-7-2-3-8-23(21)39-28(29,30)31/h2-8,15,17,20H,9-14,16H2,1H3,(H,32,36).

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

methyl 3-[[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidine-1-carbonyl]amino]benzoate has a molecular weight of 559.54 g/mol, XLogP of 6.12, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidine-1-carbonyl]amino]benzoate is sourced from PubChem (CID 162657648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).