2-[2-[(3R,3aR,6aR)-5-(pyridin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]ethoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid

C20H28F3N3O5 — CID 171696017

About 2-[2-[(3R,3aR,6aR)-5-(pyridin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]ethoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid

2-[2-[(3R,3aR,6aR)-5-(pyridin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]ethoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid (PubChem CID 171696017) has the molecular formula C20H28F3N3O5 and a molecular weight of 447.45 g/mol. Its IUPAC name is 2-[2-[(3R,3aR,6aR)-5-(pyridin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]ethoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[2-[(3R,3aR,6aR)-5-(pyridin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]ethoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
• PubChem CID: 171696017
• Molecular Formula: C20H28F3N3O5
• Molecular Weight: 447.45 g/mol
• Exact Mass: 447.20
• IUPAC Name: 2-[2-[(3R,3aR,6aR)-5-(pyridin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]ethoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
• SMILES: CN(C)C(=O)COCC[C@H]1CO[C@H]2CN(Cc3ccccn3)C[C@@H]12.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H27N3O3.C2HF3O2/c1-20(2)18(22)13-23-8-6-14-12-24-17-11-21(10-16(14)17)9-15-5-3-4-7-19-15;3-2(4,5)1(6)7/h3-5,7,14,16-17H,6,8-13H2,1-2H3;(H,6,7)/t14-,16-,17-;/m0./s1
• InChIKey: QGKZDJUSNHSSAI-BDURURIASA-N
• XLogP: 1.66
• TPSA: 92.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.45
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3R,3aR,6aR)-5-(pyridin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]ethoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[2-[(3R,3aR,6aR)-5-(pyridin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]ethoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid (CID 171696017) is 2-[2-[(3R,3aR,6aR)-5-(pyridin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]ethoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[2-[(3R,3aR,6aR)-5-(pyridin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]ethoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[2-[(3R,3aR,6aR)-5-(pyridin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]ethoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid is CN(C)C(=O)COCC[C@H]1CO[C@H]2CN(Cc3ccccn3)C[C@@H]12.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[2-[(3R,3aR,6aR)-5-(pyridin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]ethoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?

The InChIKey is QGKZDJUSNHSSAI-BDURURIASA-N. The full InChI is InChI=1S/C18H27N3O3.C2HF3O2/c1-20(2)18(22)13-23-8-6-14-12-24-17-11-21(10-16(14)17)9-15-5-3-4-7-19-15;3-2(4,5)1(6)7/h3-5,7,14,16-17H,6,8-13H2,1-2H3;(H,6,7)/t14-,16-,17-;/m0./s1.

What are the key properties of 2-[2-[(3R,3aR,6aR)-5-(pyridin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]ethoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?

2-[2-[(3R,3aR,6aR)-5-(pyridin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]ethoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 447.45 g/mol, XLogP of 1.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(3R,3aR,6aR)-5-(pyridin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]ethoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171696017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).