3-[[(3R,3aR,6aS)-3-[2-(dimethylamino)ethoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)

C22H27F6N3O6 — CID 127022503

About 3-[[(3R,3aR,6aS)-3-[2-(dimethylamino)ethoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)

3-[[(3R,3aR,6aS)-3-[2-(dimethylamino)ethoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid) (PubChem CID 127022503) has the molecular formula C22H27F6N3O6 and a molecular weight of 543.46 g/mol. Its IUPAC name is 3-[[(3R,3aR,6aS)-3-[2-(dimethylamino)ethoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 3-[[(3R,3aR,6aS)-3-[2-(dimethylamino)ethoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 127022503
• Molecular Formula: C22H27F6N3O6
• Molecular Weight: 543.46 g/mol
• Exact Mass: 543.18
• IUPAC Name: 3-[[(3R,3aR,6aS)-3-[2-(dimethylamino)ethoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)
• SMILES: CN(C)CCO[C@H]1CN(Cc2cccc(C#N)c2)[C@@H]2COC[C@H]12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H25N3O2.2C2HF3O2/c1-20(2)6-7-23-18-11-21(17-13-22-12-16(17)18)10-15-5-3-4-14(8-15)9-19;2*3-2(4,5)1(6)7/h3-5,8,16-18H,6-7,10-13H2,1-2H3;2*(H,6,7)/t16-,17+,18-;;/m0../s1
• InChIKey: LRNSQIGVLHUEIV-VWRRVXQQSA-N
• XLogP: 2.60
• TPSA: 123.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.46
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[(3R,3aR,6aS)-3-[2-(dimethylamino)ethoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 3-[[(3R,3aR,6aS)-3-[2-(dimethylamino)ethoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid) (CID 127022503) is 3-[[(3R,3aR,6aS)-3-[2-(dimethylamino)ethoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 3-[[(3R,3aR,6aS)-3-[2-(dimethylamino)ethoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 3-[[(3R,3aR,6aS)-3-[2-(dimethylamino)ethoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid) is CN(C)CCO[C@H]1CN(Cc2cccc(C#N)c2)[C@@H]2COC[C@H]12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[[(3R,3aR,6aS)-3-[2-(dimethylamino)ethoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is LRNSQIGVLHUEIV-VWRRVXQQSA-N. The full InChI is InChI=1S/C18H25N3O2.2C2HF3O2/c1-20(2)6-7-23-18-11-21(17-13-22-12-16(17)18)10-15-5-3-4-14(8-15)9-19;2*3-2(4,5)1(6)7/h3-5,8,16-18H,6-7,10-13H2,1-2H3;2*(H,6,7)/t16-,17+,18-;;/m0../s1.

What are the key properties of 3-[[(3R,3aR,6aS)-3-[2-(dimethylamino)ethoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)?

3-[[(3R,3aR,6aS)-3-[2-(dimethylamino)ethoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 543.46 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(3R,3aR,6aS)-3-[2-(dimethylamino)ethoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127022503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).