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

C23H27F6N3O5 — CID 155826232

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

3-[[(3aR,7S,7aS)-7-pyrrolidin-1-yl-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 155826232) has the molecular formula C23H27F6N3O5 and a molecular weight of 539.47 g/mol. Its IUPAC name is 3-[[(3aR,7S,7aS)-7-pyrrolidin-1-yl-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-[[(3aR,7S,7aS)-7-pyrrolidin-1-yl-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: 155826232
• Molecular Formula: C23H27F6N3O5
• Molecular Weight: 539.47 g/mol
• Exact Mass: 539.19
• IUPAC Name: 3-[[(3aR,7S,7aS)-7-pyrrolidin-1-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)
• SMILES: N#Cc1cccc(CN2C[C@@H]3COC[C@@H](N4CCCC4)[C@@H]3C2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H25N3O.2C2HF3O2/c20-9-15-4-3-5-16(8-15)10-21-11-17-13-23-14-19(18(17)12-21)22-6-1-2-7-22;2*3-2(4,5)1(6)7/h3-5,8,17-19H,1-2,6-7,10-14H2;2*(H,6,7)/t17-,18-,19-;;/m1../s1
• InChIKey: IIRSIVWRPFFCCB-SYXLHNCRSA-N
• XLogP: 3.37
• TPSA: 114.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.47
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[(3aR,7S,7aS)-7-pyrrolidin-1-yl-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-[[(3aR,7S,7aS)-7-pyrrolidin-1-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid) (CID 155826232) is 3-[[(3aR,7S,7aS)-7-pyrrolidin-1-yl-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-[[(3aR,7S,7aS)-7-pyrrolidin-1-yl-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-[[(3aR,7S,7aS)-7-pyrrolidin-1-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid) is N#Cc1cccc(CN2C[C@@H]3COC[C@@H](N4CCCC4)[C@@H]3C2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[[(3aR,7S,7aS)-7-pyrrolidin-1-yl-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 IIRSIVWRPFFCCB-SYXLHNCRSA-N. The full InChI is InChI=1S/C19H25N3O.2C2HF3O2/c20-9-15-4-3-5-16(8-15)10-21-11-17-13-23-14-19(18(17)12-21)22-6-1-2-7-22;2*3-2(4,5)1(6)7/h3-5,8,17-19H,1-2,6-7,10-14H2;2*(H,6,7)/t17-,18-,19-;;/m1../s1.

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

3-[[(3aR,7S,7aS)-7-pyrrolidin-1-yl-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 539.47 g/mol, XLogP of 3.37, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(3aR,7S,7aS)-7-pyrrolidin-1-yl-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 155826232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).