[(3aS,7R,7aS)-7-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-(3-fluoro-4-methylphenyl)methanone;2,2,2-trifluoroacetic acid

C22H22F4N2O5 — CID 155834088

About [(3aS,7R,7aS)-7-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-(3-fluoro-4-methylphenyl)methanone;2,2,2-trifluoroacetic acid

[(3aS,7R,7aS)-7-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-(3-fluoro-4-methylphenyl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155834088) has the molecular formula C22H22F4N2O5 and a molecular weight of 470.42 g/mol. Its IUPAC name is [(3aS,7R,7aS)-7-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-(3-fluoro-4-methylphenyl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [(3aS,7R,7aS)-7-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-(3-fluoro-4-methylphenyl)methanone;2,2,2-trifluoroacetic acid
• PubChem CID: 155834088
• Molecular Formula: C22H22F4N2O5
• Molecular Weight: 470.42 g/mol
• Exact Mass: 470.15
• IUPAC Name: [(3aS,7R,7aS)-7-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-(3-fluoro-4-methylphenyl)methanone;2,2,2-trifluoroacetic acid
• SMILES: Cc1ccc(C(=O)N2CC[C@@H](Oc3ccccn3)[C@H]3OCC[C@@H]32)cc1F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H21FN2O3.C2HF3O2/c1-13-5-6-14(12-15(13)21)20(24)23-10-7-17(19-16(23)8-11-25-19)26-18-4-2-3-9-22-18;3-2(4,5)1(6)7/h2-6,9,12,16-17,19H,7-8,10-11H2,1H3;(H,6,7)/t16-,17+,19-;/m0./s1
• InChIKey: BZDBVJXFZVCAIM-VENMBWNLSA-N
• XLogP: 3.61
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.42
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(3aS,7R,7aS)-7-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-(3-fluoro-4-methylphenyl)methanone;2,2,2-trifluoroacetic acid?

The IUPAC name of [(3aS,7R,7aS)-7-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-(3-fluoro-4-methylphenyl)methanone;2,2,2-trifluoroacetic acid (CID 155834088) is [(3aS,7R,7aS)-7-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-(3-fluoro-4-methylphenyl)methanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for [(3aS,7R,7aS)-7-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-(3-fluoro-4-methylphenyl)methanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for [(3aS,7R,7aS)-7-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-(3-fluoro-4-methylphenyl)methanone;2,2,2-trifluoroacetic acid is Cc1ccc(C(=O)N2CC[C@@H](Oc3ccccn3)[C@H]3OCC[C@@H]32)cc1F.O=C(O)C(F)(F)F.

What is the InChIKey of [(3aS,7R,7aS)-7-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-(3-fluoro-4-methylphenyl)methanone;2,2,2-trifluoroacetic acid?

The InChIKey is BZDBVJXFZVCAIM-VENMBWNLSA-N. The full InChI is InChI=1S/C20H21FN2O3.C2HF3O2/c1-13-5-6-14(12-15(13)21)20(24)23-10-7-17(19-16(23)8-11-25-19)26-18-4-2-3-9-22-18;3-2(4,5)1(6)7/h2-6,9,12,16-17,19H,7-8,10-11H2,1H3;(H,6,7)/t16-,17+,19-;/m0./s1.

What are the key properties of [(3aS,7R,7aS)-7-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-(3-fluoro-4-methylphenyl)methanone;2,2,2-trifluoroacetic acid?

[(3aS,7R,7aS)-7-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-(3-fluoro-4-methylphenyl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 470.42 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS,7R,7aS)-7-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-(3-fluoro-4-methylphenyl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155834088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).