3-[[(4R,5R)-4-[2-(dimethylamino)ethoxymethyl]-6-oxa-9-azaspiro[4.5]decan-9-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)

C25H33F6N3O6 — CID 155834374

About 3-[[(4R,5R)-4-[2-(dimethylamino)ethoxymethyl]-6-oxa-9-azaspiro[4.5]decan-9-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)

3-[[(4R,5R)-4-[2-(dimethylamino)ethoxymethyl]-6-oxa-9-azaspiro[4.5]decan-9-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155834374) has the molecular formula C25H33F6N3O6 and a molecular weight of 585.54 g/mol. Its IUPAC name is 3-[[(4R,5R)-4-[2-(dimethylamino)ethoxymethyl]-6-oxa-9-azaspiro[4.5]decan-9-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 3-[[(4R,5R)-4-[2-(dimethylamino)ethoxymethyl]-6-oxa-9-azaspiro[4.5]decan-9-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155834374
• Molecular Formula: C25H33F6N3O6
• Molecular Weight: 585.54 g/mol
• Exact Mass: 585.23
• IUPAC Name: 3-[[(4R,5R)-4-[2-(dimethylamino)ethoxymethyl]-6-oxa-9-azaspiro[4.5]decan-9-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)
• SMILES: CN(C)CCOC[C@H]1CCC[C@]12CN(Cc1cccc(C#N)c1)CCO2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H31N3O2.2C2HF3O2/c1-23(2)9-11-25-16-20-7-4-8-21(20)17-24(10-12-26-21)15-19-6-3-5-18(13-19)14-22;2*3-2(4,5)1(6)7/h3,5-6,13,20H,4,7-12,15-17H2,1-2H3;2*(H,6,7)/t20-,21+;;/m1../s1
• InChIKey: BDDFMAKEKQQOEO-KMDCRFISSA-N
• XLogP: 3.77
• TPSA: 123.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.54
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(4R,5R)-4-[2-(dimethylamino)ethoxymethyl]-6-oxa-9-azaspiro[4.5]decan-9-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 3-[[(4R,5R)-4-[2-(dimethylamino)ethoxymethyl]-6-oxa-9-azaspiro[4.5]decan-9-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid) (CID 155834374) is 3-[[(4R,5R)-4-[2-(dimethylamino)ethoxymethyl]-6-oxa-9-azaspiro[4.5]decan-9-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 3-[[(4R,5R)-4-[2-(dimethylamino)ethoxymethyl]-6-oxa-9-azaspiro[4.5]decan-9-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 3-[[(4R,5R)-4-[2-(dimethylamino)ethoxymethyl]-6-oxa-9-azaspiro[4.5]decan-9-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid) is CN(C)CCOC[C@H]1CCC[C@]12CN(Cc1cccc(C#N)c1)CCO2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[[(4R,5R)-4-[2-(dimethylamino)ethoxymethyl]-6-oxa-9-azaspiro[4.5]decan-9-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is BDDFMAKEKQQOEO-KMDCRFISSA-N. The full InChI is InChI=1S/C21H31N3O2.2C2HF3O2/c1-23(2)9-11-25-16-20-7-4-8-21(20)17-24(10-12-26-21)15-19-6-3-5-18(13-19)14-22;2*3-2(4,5)1(6)7/h3,5-6,13,20H,4,7-12,15-17H2,1-2H3;2*(H,6,7)/t20-,21+;;/m1../s1.

What are the key properties of 3-[[(4R,5R)-4-[2-(dimethylamino)ethoxymethyl]-6-oxa-9-azaspiro[4.5]decan-9-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)?

3-[[(4R,5R)-4-[2-(dimethylamino)ethoxymethyl]-6-oxa-9-azaspiro[4.5]decan-9-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 585.54 g/mol, XLogP of 3.77, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(4R,5R)-4-[2-(dimethylamino)ethoxymethyl]-6-oxa-9-azaspiro[4.5]decan-9-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155834374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).