3-[[(3aS,7S,7aR)-7-(dimethylamino)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)

C21H25F6N3O5 — CID 155831428

About 3-[[(3aS,7S,7aR)-7-(dimethylamino)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)

3-[[(3aS,7S,7aR)-7-(dimethylamino)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155831428) has the molecular formula C21H25F6N3O5 and a molecular weight of 513.44 g/mol. Its IUPAC name is 3-[[(3aS,7S,7aR)-7-(dimethylamino)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 3-[[(3aS,7S,7aR)-7-(dimethylamino)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155831428
• Molecular Formula: C21H25F6N3O5
• Molecular Weight: 513.44 g/mol
• Exact Mass: 513.17
• IUPAC Name: 3-[[(3aS,7S,7aR)-7-(dimethylamino)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)
• SMILES: CN(C)[C@@H]1COC[C@@H]2CN(Cc3cccc(C#N)c3)C[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H23N3O.2C2HF3O2/c1-19(2)17-12-21-11-15-9-20(10-16(15)17)8-14-5-3-4-13(6-14)7-18;2*3-2(4,5)1(6)7/h3-6,15-17H,8-12H2,1-2H3;2*(H,6,7)/t15-,16-,17+;;/m0../s1
• InChIKey: SWFQVKQAIZSCBF-PXXDYJNNSA-N
• XLogP: 2.83
• TPSA: 114.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.44
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[(3aS,7S,7aR)-7-(dimethylamino)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 3-[[(3aS,7S,7aR)-7-(dimethylamino)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid) (CID 155831428) is 3-[[(3aS,7S,7aR)-7-(dimethylamino)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 3-[[(3aS,7S,7aR)-7-(dimethylamino)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 3-[[(3aS,7S,7aR)-7-(dimethylamino)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid) is CN(C)[C@@H]1COC[C@@H]2CN(Cc3cccc(C#N)c3)C[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[[(3aS,7S,7aR)-7-(dimethylamino)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is SWFQVKQAIZSCBF-PXXDYJNNSA-N. The full InChI is InChI=1S/C17H23N3O.2C2HF3O2/c1-19(2)17-12-21-11-15-9-20(10-16(15)17)8-14-5-3-4-13(6-14)7-18;2*3-2(4,5)1(6)7/h3-6,15-17H,8-12H2,1-2H3;2*(H,6,7)/t15-,16-,17+;;/m0../s1.

What are the key properties of 3-[[(3aS,7S,7aR)-7-(dimethylamino)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)?

3-[[(3aS,7S,7aR)-7-(dimethylamino)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 513.44 g/mol, XLogP of 2.83, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(3aS,7S,7aR)-7-(dimethylamino)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155831428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).