2-[[(3aS,5S,7aS)-1-pyridin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid

C19H26F3N3O5 — CID 127022591

About 2-[[(3aS,5S,7aS)-1-pyridin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid

2-[[(3aS,5S,7aS)-1-pyridin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid (PubChem CID 127022591) has the molecular formula C19H26F3N3O5 and a molecular weight of 433.43 g/mol. Its IUPAC name is 2-[[(3aS,5S,7aS)-1-pyridin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[[(3aS,5S,7aS)-1-pyridin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
• PubChem CID: 127022591
• Molecular Formula: C19H26F3N3O5
• Molecular Weight: 433.43 g/mol
• Exact Mass: 433.18
• IUPAC Name: 2-[[(3aS,5S,7aS)-1-pyridin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
• SMILES: CN(C)C(=O)COC[C@@H]1CC[C@H]2[C@H](CCN2c2ccccn2)O1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H25N3O3.C2HF3O2/c1-19(2)17(21)12-22-11-13-6-7-14-15(23-13)8-10-20(14)16-5-3-4-9-18-16;3-2(4,5)1(6)7/h3-5,9,13-15H,6-8,10-12H2,1-2H3;(H,6,7)/t13-,14-,15-;/m0./s1
• InChIKey: PHVGOEVDSYROCK-WDTSGDEMSA-N
• XLogP: 1.95
• TPSA: 92.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.43
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[(3aS,5S,7aS)-1-pyridin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[[(3aS,5S,7aS)-1-pyridin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid (CID 127022591) is 2-[[(3aS,5S,7aS)-1-pyridin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[[(3aS,5S,7aS)-1-pyridin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[[(3aS,5S,7aS)-1-pyridin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid is CN(C)C(=O)COC[C@@H]1CC[C@H]2[C@H](CCN2c2ccccn2)O1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[[(3aS,5S,7aS)-1-pyridin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?

The InChIKey is PHVGOEVDSYROCK-WDTSGDEMSA-N. The full InChI is InChI=1S/C17H25N3O3.C2HF3O2/c1-19(2)17(21)12-22-11-13-6-7-14-15(23-13)8-10-20(14)16-5-3-4-9-18-16;3-2(4,5)1(6)7/h3-5,9,13-15H,6-8,10-12H2,1-2H3;(H,6,7)/t13-,14-,15-;/m0./s1.

What are the key properties of 2-[[(3aS,5S,7aS)-1-pyridin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?

2-[[(3aS,5S,7aS)-1-pyridin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 433.43 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3aS,5S,7aS)-1-pyridin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127022591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).