3-[2-[3-[3-(2-methoxyethyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]propoxymethyl]-5-(trifluoromethyl)phenyl]benzonitrile

C28H32F3N3O4 — CID 139975855

About 3-[2-[3-[3-(2-methoxyethyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]propoxymethyl]-5-(trifluoromethyl)phenyl]benzonitrile

3-[2-[3-[3-(2-methoxyethyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]propoxymethyl]-5-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 139975855) has the molecular formula C28H32F3N3O4 and a molecular weight of 531.58 g/mol. Its IUPAC name is 3-[2-[3-[3-(2-methoxyethyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]propoxymethyl]-5-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[2-[3-[3-(2-methoxyethyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]propoxymethyl]-5-(trifluoromethyl)phenyl]benzonitrile
• PubChem CID: 139975855
• Molecular Formula: C28H32F3N3O4
• Molecular Weight: 531.58 g/mol
• Exact Mass: 531.23
• IUPAC Name: 3-[2-[3-[3-(2-methoxyethyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]propoxymethyl]-5-(trifluoromethyl)phenyl]benzonitrile
• SMILES: COCCN1CC2(CCN(CCCOCc3ccc(C(F)(F)F)cc3-c3cccc(C#N)c3)CC2)OC1=O
• InChI: InChI=1S/C28H32F3N3O4/c1-36-15-13-34-20-27(38-26(34)35)8-11-33(12-9-27)10-3-14-37-19-23-6-7-24(28(29,30)31)17-25(23)22-5-2-4-21(16-22)18-32/h2,4-7,16-17H,3,8-15,19-20H2,1H3
• InChIKey: IVNGMUWIACQAQF-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 75.03 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.58
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[3-(2-methoxyethyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]propoxymethyl]-5-(trifluoromethyl)phenyl]benzonitrile?

The IUPAC name of 3-[2-[3-[3-(2-methoxyethyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]propoxymethyl]-5-(trifluoromethyl)phenyl]benzonitrile (CID 139975855) is 3-[2-[3-[3-(2-methoxyethyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]propoxymethyl]-5-(trifluoromethyl)phenyl]benzonitrile.

What is the SMILES notation for 3-[2-[3-[3-(2-methoxyethyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]propoxymethyl]-5-(trifluoromethyl)phenyl]benzonitrile?

The canonical SMILES for 3-[2-[3-[3-(2-methoxyethyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]propoxymethyl]-5-(trifluoromethyl)phenyl]benzonitrile is COCCN1CC2(CCN(CCCOCc3ccc(C(F)(F)F)cc3-c3cccc(C#N)c3)CC2)OC1=O.

What is the InChIKey of 3-[2-[3-[3-(2-methoxyethyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]propoxymethyl]-5-(trifluoromethyl)phenyl]benzonitrile?

The InChIKey is IVNGMUWIACQAQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N3O4/c1-36-15-13-34-20-27(38-26(34)35)8-11-33(12-9-27)10-3-14-37-19-23-6-7-24(28(29,30)31)17-25(23)22-5-2-4-21(16-22)18-32/h2,4-7,16-17H,3,8-15,19-20H2,1H3.

What are the key properties of 3-[2-[3-[3-(2-methoxyethyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]propoxymethyl]-5-(trifluoromethyl)phenyl]benzonitrile?

3-[2-[3-[3-(2-methoxyethyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]propoxymethyl]-5-(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 531.58 g/mol, XLogP of 5.08, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-[3-(2-methoxyethyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]propoxymethyl]-5-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 139975855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).