4-[[(1S,4S,5R)-2-azabicyclo[2.2.1]heptan-5-yl]oxymethyl]-5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole;2,2,2-trifluoroacetic acid

C22H22F6N2O5 — CID 146540960

About 4-[[(1S,4S,5R)-2-azabicyclo[2.2.1]heptan-5-yl]oxymethyl]-5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole;2,2,2-trifluoroacetic acid

4-[[(1S,4S,5R)-2-azabicyclo[2.2.1]heptan-5-yl]oxymethyl]-5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole;2,2,2-trifluoroacetic acid (PubChem CID 146540960) has the molecular formula C22H22F6N2O5 and a molecular weight of 508.42 g/mol. Its IUPAC name is 4-[[(1S,4S,5R)-2-azabicyclo[2.2.1]heptan-5-yl]oxymethyl]-5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-[[(1S,4S,5R)-2-azabicyclo[2.2.1]heptan-5-yl]oxymethyl]-5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole;2,2,2-trifluoroacetic acid
• PubChem CID: 146540960
• Molecular Formula: C22H22F6N2O5
• Molecular Weight: 508.42 g/mol
• Exact Mass: 508.14
• IUPAC Name: 4-[[(1S,4S,5R)-2-azabicyclo[2.2.1]heptan-5-yl]oxymethyl]-5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole;2,2,2-trifluoroacetic acid
• SMILES: FC(F)(F)Oc1ccccc1-c1noc(C2CC2)c1CO[C@@H]1C[C@@H]2C[C@H]1CN2.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H21F3N2O3.C2HF3O2/c21-20(22,23)27-16-4-2-1-3-14(16)18-15(19(28-25-18)11-5-6-11)10-26-17-8-13-7-12(17)9-24-13;3-2(4,5)1(6)7/h1-4,11-13,17,24H,5-10H2;(H,6,7)/t12-,13-,17+;/m0./s1
• InChIKey: BCIMCTBZUZCJSK-BMMKQCRMSA-N
• XLogP: 5.02
• TPSA: 93.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.42
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,4S,5R)-2-azabicyclo[2.2.1]heptan-5-yl]oxymethyl]-5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-[[(1S,4S,5R)-2-azabicyclo[2.2.1]heptan-5-yl]oxymethyl]-5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole;2,2,2-trifluoroacetic acid (CID 146540960) is 4-[[(1S,4S,5R)-2-azabicyclo[2.2.1]heptan-5-yl]oxymethyl]-5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-[[(1S,4S,5R)-2-azabicyclo[2.2.1]heptan-5-yl]oxymethyl]-5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-[[(1S,4S,5R)-2-azabicyclo[2.2.1]heptan-5-yl]oxymethyl]-5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole;2,2,2-trifluoroacetic acid is FC(F)(F)Oc1ccccc1-c1noc(C2CC2)c1CO[C@@H]1C[C@@H]2C[C@H]1CN2.O=C(O)C(F)(F)F.

What is the InChIKey of 4-[[(1S,4S,5R)-2-azabicyclo[2.2.1]heptan-5-yl]oxymethyl]-5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole;2,2,2-trifluoroacetic acid?

The InChIKey is BCIMCTBZUZCJSK-BMMKQCRMSA-N. The full InChI is InChI=1S/C20H21F3N2O3.C2HF3O2/c21-20(22,23)27-16-4-2-1-3-14(16)18-15(19(28-25-18)11-5-6-11)10-26-17-8-13-7-12(17)9-24-13;3-2(4,5)1(6)7/h1-4,11-13,17,24H,5-10H2;(H,6,7)/t12-,13-,17+;/m0./s1.

What are the key properties of 4-[[(1S,4S,5R)-2-azabicyclo[2.2.1]heptan-5-yl]oxymethyl]-5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole;2,2,2-trifluoroacetic acid?

4-[[(1S,4S,5R)-2-azabicyclo[2.2.1]heptan-5-yl]oxymethyl]-5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole;2,2,2-trifluoroacetic acid has a molecular weight of 508.42 g/mol, XLogP of 5.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1S,4S,5R)-2-azabicyclo[2.2.1]heptan-5-yl]oxymethyl]-5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146540960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).