methyl 5-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-6-methyl-8-azabicyclo[3.2.1]octan-8-yl]pyrazine-2-carboxylate

C28H29F3N4O5 — CID 123376508

About methyl 5-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-6-methyl-8-azabicyclo[3.2.1]octan-8-yl]pyrazine-2-carboxylate

methyl 5-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-6-methyl-8-azabicyclo[3.2.1]octan-8-yl]pyrazine-2-carboxylate (PubChem CID 123376508) has the molecular formula C28H29F3N4O5 and a molecular weight of 558.56 g/mol. Its IUPAC name is methyl 5-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-6-methyl-8-azabicyclo[3.2.1]octan-8-yl]pyrazine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-6-methyl-8-azabicyclo[3.2.1]octan-8-yl]pyrazine-2-carboxylate
• PubChem CID: 123376508
• Molecular Formula: C28H29F3N4O5
• Molecular Weight: 558.56 g/mol
• Exact Mass: 558.21
• IUPAC Name: methyl 5-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-6-methyl-8-azabicyclo[3.2.1]octan-8-yl]pyrazine-2-carboxylate
• SMILES: COC(=O)c1cnc(N2C3CC(OCc4c(-c5ccccc5OC(F)(F)F)noc4C4CC4)CC2C(C)C3)cn1
• InChI: InChI=1S/C28H29F3N4O5/c1-15-9-17-10-18(11-22(15)35(17)24-13-32-21(12-33-24)27(36)37-2)38-14-20-25(34-40-26(20)16-7-8-16)19-5-3-4-6-23(19)39-28(29,30)31/h3-6,12-13,15-18,22H,7-11,14H2,1-2H3
• InChIKey: UJBLQKPYESKRQK-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 99.81 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.56
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-6-methyl-8-azabicyclo[3.2.1]octan-8-yl]pyrazine-2-carboxylate?

The IUPAC name of methyl 5-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-6-methyl-8-azabicyclo[3.2.1]octan-8-yl]pyrazine-2-carboxylate (CID 123376508) is methyl 5-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-6-methyl-8-azabicyclo[3.2.1]octan-8-yl]pyrazine-2-carboxylate.

What is the SMILES notation for methyl 5-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-6-methyl-8-azabicyclo[3.2.1]octan-8-yl]pyrazine-2-carboxylate?

The canonical SMILES for methyl 5-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-6-methyl-8-azabicyclo[3.2.1]octan-8-yl]pyrazine-2-carboxylate is COC(=O)c1cnc(N2C3CC(OCc4c(-c5ccccc5OC(F)(F)F)noc4C4CC4)CC2C(C)C3)cn1.

What is the InChIKey of methyl 5-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-6-methyl-8-azabicyclo[3.2.1]octan-8-yl]pyrazine-2-carboxylate?

The InChIKey is UJBLQKPYESKRQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N4O5/c1-15-9-17-10-18(11-22(15)35(17)24-13-32-21(12-33-24)27(36)37-2)38-14-20-25(34-40-26(20)16-7-8-16)19-5-3-4-6-23(19)39-28(29,30)31/h3-6,12-13,15-18,22H,7-11,14H2,1-2H3.

What are the key properties of methyl 5-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-6-methyl-8-azabicyclo[3.2.1]octan-8-yl]pyrazine-2-carboxylate?

methyl 5-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-6-methyl-8-azabicyclo[3.2.1]octan-8-yl]pyrazine-2-carboxylate has a molecular weight of 558.56 g/mol, XLogP of 5.66, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-6-methyl-8-azabicyclo[3.2.1]octan-8-yl]pyrazine-2-carboxylate is sourced from PubChem (CID 123376508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).