3-[[(3S,3aR,7aS)-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)

C23H27F6N3O6 — CID 155831480

About 3-[[(3S,3aR,7aS)-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)

3-[[(3S,3aR,7aS)-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155831480) has the molecular formula C23H27F6N3O6 and a molecular weight of 555.47 g/mol. Its IUPAC name is 3-[[(3S,3aR,7aS)-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 3-[[(3S,3aR,7aS)-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155831480
• Molecular Formula: C23H27F6N3O6
• Molecular Weight: 555.47 g/mol
• Exact Mass: 555.18
• IUPAC Name: 3-[[(3S,3aR,7aS)-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)
• SMILES: N#Cc1cccc(CN2C[C@H](N3CCOCC3)[C@@H]3OCCC[C@@H]32)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H25N3O2.2C2HF3O2/c20-12-15-3-1-4-16(11-15)13-22-14-18(21-6-9-23-10-7-21)19-17(22)5-2-8-24-19;2*3-2(4,5)1(6)7/h1,3-4,11,17-19H,2,5-10,13-14H2;2*(H,6,7)/t17-,18-,19+;;/m0../s1
• InChIKey: OWWOLYDSWUZLLE-HYKWBEMSSA-N
• XLogP: 2.89
• TPSA: 123.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.47
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[(3S,3aR,7aS)-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 3-[[(3S,3aR,7aS)-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid) (CID 155831480) is 3-[[(3S,3aR,7aS)-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 3-[[(3S,3aR,7aS)-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 3-[[(3S,3aR,7aS)-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid) is N#Cc1cccc(CN2C[C@H](N3CCOCC3)[C@@H]3OCCC[C@@H]32)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[[(3S,3aR,7aS)-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is OWWOLYDSWUZLLE-HYKWBEMSSA-N. The full InChI is InChI=1S/C19H25N3O2.2C2HF3O2/c20-12-15-3-1-4-16(11-15)13-22-14-18(21-6-9-23-10-7-21)19-17(22)5-2-8-24-19;2*3-2(4,5)1(6)7/h1,3-4,11,17-19H,2,5-10,13-14H2;2*(H,6,7)/t17-,18-,19+;;/m0../s1.

What are the key properties of 3-[[(3S,3aR,7aS)-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)?

3-[[(3S,3aR,7aS)-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 555.47 g/mol, XLogP of 2.89, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(3S,3aR,7aS)-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155831480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).