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

C29H30F3N3O5 — CID 67984653

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

methyl 2-[6-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-3-pyridinyl]acetate (PubChem CID 67984653) has the molecular formula C29H30F3N3O5 and a molecular weight of 557.57 g/mol. Its IUPAC name is methyl 2-[6-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-3-pyridinyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[6-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-3-pyridinyl]acetate
• PubChem CID: 67984653
• Molecular Formula: C29H30F3N3O5
• Molecular Weight: 557.57 g/mol
• Exact Mass: 557.21
• IUPAC Name: methyl 2-[6-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-3-pyridinyl]acetate
• SMILES: COC(=O)Cc1ccc(N2C3CCC2CC(OCc2c(-c4ccccc4OC(F)(F)F)noc2C2CC2)C3)nc1
• InChI: InChI=1S/C29H30F3N3O5/c1-37-26(36)12-17-6-11-25(33-15-17)35-19-9-10-20(35)14-21(13-19)38-16-23-27(34-40-28(23)18-7-8-18)22-4-2-3-5-24(22)39-29(30,31)32/h2-6,11,15,18-21H,7-10,12-14,16H2,1H3
• InChIKey: QTSGIQRTKRXKRH-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 86.92 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.57
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl 2-[6-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-3-pyridinyl]acetate (CID 67984653) is methyl 2-[6-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-3-pyridinyl]acetate.

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

The canonical SMILES for methyl 2-[6-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-3-pyridinyl]acetate is COC(=O)Cc1ccc(N2C3CCC2CC(OCc2c(-c4ccccc4OC(F)(F)F)noc2C2CC2)C3)nc1.

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

The InChIKey is QTSGIQRTKRXKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N3O5/c1-37-26(36)12-17-6-11-25(33-15-17)35-19-9-10-20(35)14-21(13-19)38-16-23-27(34-40-28(23)18-7-8-18)22-4-2-3-5-24(22)39-29(30,31)32/h2-6,11,15,18-21H,7-10,12-14,16H2,1H3.

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

methyl 2-[6-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-3-pyridinyl]acetate has a molecular weight of 557.57 g/mol, XLogP of 5.94, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[6-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-3-pyridinyl]acetate is sourced from PubChem (CID 67984653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).