[(3aS,7R,7aS)-7-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-(cyclohexen-1-yl)methanone;2,2,2-trifluoroacetic acid

C21H25F3N2O5 — CID 155864189

About [(3aS,7R,7aS)-7-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-(cyclohexen-1-yl)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]-(cyclohexen-1-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155864189) has the molecular formula C21H25F3N2O5 and a molecular weight of 442.43 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]-(cyclohexen-1-yl)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]-(cyclohexen-1-yl)methanone;2,2,2-trifluoroacetic acid
• PubChem CID: 155864189
• Molecular Formula: C21H25F3N2O5
• Molecular Weight: 442.43 g/mol
• Exact Mass: 442.17
• IUPAC Name: [(3aS,7R,7aS)-7-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-(cyclohexen-1-yl)methanone;2,2,2-trifluoroacetic acid
• SMILES: O=C(C1=CCCCC1)N1CC[C@@H](Oc2ccccn2)[C@H]2OCC[C@@H]21.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H24N2O3.C2HF3O2/c22-19(14-6-2-1-3-7-14)21-12-9-16(18-15(21)10-13-23-18)24-17-8-4-5-11-20-17;3-2(4,5)1(6)7/h4-6,8,11,15-16,18H,1-3,7,9-10,12-13H2;(H,6,7)/t15-,16+,18-;/m0./s1
• InChIKey: TXKRPRAHDUAGIZ-UHJKVRLHSA-N
• XLogP: 3.35
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.43
LogP ≤ 5	3.35
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]-(cyclohexen-1-yl)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]-(cyclohexen-1-yl)methanone;2,2,2-trifluoroacetic acid (CID 155864189) is [(3aS,7R,7aS)-7-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-(cyclohexen-1-yl)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]-(cyclohexen-1-yl)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]-(cyclohexen-1-yl)methanone;2,2,2-trifluoroacetic acid is O=C(C1=CCCCC1)N1CC[C@@H](Oc2ccccn2)[C@H]2OCC[C@@H]21.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]-(cyclohexen-1-yl)methanone;2,2,2-trifluoroacetic acid?

The InChIKey is TXKRPRAHDUAGIZ-UHJKVRLHSA-N. The full InChI is InChI=1S/C19H24N2O3.C2HF3O2/c22-19(14-6-2-1-3-7-14)21-12-9-16(18-15(21)10-13-23-18)24-17-8-4-5-11-20-17;3-2(4,5)1(6)7/h4-6,8,11,15-16,18H,1-3,7,9-10,12-13H2;(H,6,7)/t15-,16+,18-;/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]-(cyclohexen-1-yl)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]-(cyclohexen-1-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 442.43 g/mol, XLogP of 3.35, 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]-(cyclohexen-1-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155864189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).