[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenoxy]methyl]-C-methylcarbonimidoyl]-2-(1,1,2,2,2-pentadeuterioethyl)phenyl]-dideuteriomethanol

C25H30F3NO2 — CID 140961413

About [4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenoxy]methyl]-C-methylcarbonimidoyl]-2-(1,1,2,2,2-pentadeuterioethyl)phenyl]-dideuteriomethanol

[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenoxy]methyl]-C-methylcarbonimidoyl]-2-(1,1,2,2,2-pentadeuterioethyl)phenyl]-dideuteriomethanol (PubChem CID 140961413) has the molecular formula C25H30F3NO2 and a molecular weight of 440.56 g/mol. Its IUPAC name is [4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenoxy]methyl]-C-methylcarbonimidoyl]-2-(1,1,2,2,2-pentadeuterioethyl)phenyl]-dideuteriomethanol.

Molecular Properties

• Compound Name: [4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenoxy]methyl]-C-methylcarbonimidoyl]-2-(1,1,2,2,2-pentadeuterioethyl)phenyl]-dideuteriomethanol
• PubChem CID: 140961413
• Molecular Formula: C25H30F3NO2
• Molecular Weight: 440.56 g/mol
• Exact Mass: 440.27
• IUPAC Name: [4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenoxy]methyl]-C-methylcarbonimidoyl]-2-(1,1,2,2,2-pentadeuterioethyl)phenyl]-dideuteriomethanol
• SMILES: [2H]C([2H])(O)c1ccc(/C(C)=N/COc2ccc(C3CCCCC3)c(C(F)(F)F)c2)cc1C([2H])([2H])C([2H])([2H])[2H]
• InChI: InChI=1S/C25H30F3NO2/c1-3-18-13-20(9-10-21(18)15-30)17(2)29-16-31-22-11-12-23(19-7-5-4-6-8-19)24(14-22)25(26,27)28/h9-14,19,30H,3-8,15-16H2,1-2H3/b29-17+/i1D3,3D2,15D2
• InChIKey: MMPKTUQXCJEQAS-GMYBYUHYSA-N
• XLogP: 6.65
• TPSA: 41.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.56
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenoxy]methyl]-C-methylcarbonimidoyl]-2-(1,1,2,2,2-pentadeuterioethyl)phenyl]-dideuteriomethanol?

The IUPAC name of [4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenoxy]methyl]-C-methylcarbonimidoyl]-2-(1,1,2,2,2-pentadeuterioethyl)phenyl]-dideuteriomethanol (CID 140961413) is [4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenoxy]methyl]-C-methylcarbonimidoyl]-2-(1,1,2,2,2-pentadeuterioethyl)phenyl]-dideuteriomethanol.

What is the SMILES notation for [4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenoxy]methyl]-C-methylcarbonimidoyl]-2-(1,1,2,2,2-pentadeuterioethyl)phenyl]-dideuteriomethanol?

The canonical SMILES for [4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenoxy]methyl]-C-methylcarbonimidoyl]-2-(1,1,2,2,2-pentadeuterioethyl)phenyl]-dideuteriomethanol is [2H]C([2H])(O)c1ccc(/C(C)=N/COc2ccc(C3CCCCC3)c(C(F)(F)F)c2)cc1C([2H])([2H])C([2H])([2H])[2H].

What is the InChIKey of [4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenoxy]methyl]-C-methylcarbonimidoyl]-2-(1,1,2,2,2-pentadeuterioethyl)phenyl]-dideuteriomethanol?

The InChIKey is MMPKTUQXCJEQAS-GMYBYUHYSA-N. The full InChI is InChI=1S/C25H30F3NO2/c1-3-18-13-20(9-10-21(18)15-30)17(2)29-16-31-22-11-12-23(19-7-5-4-6-8-19)24(14-22)25(26,27)28/h9-14,19,30H,3-8,15-16H2,1-2H3/b29-17+/i1D3,3D2,15D2.

What are the key properties of [4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenoxy]methyl]-C-methylcarbonimidoyl]-2-(1,1,2,2,2-pentadeuterioethyl)phenyl]-dideuteriomethanol?

[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenoxy]methyl]-C-methylcarbonimidoyl]-2-(1,1,2,2,2-pentadeuterioethyl)phenyl]-dideuteriomethanol has a molecular weight of 440.56 g/mol, XLogP of 6.65, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenoxy]methyl]-C-methylcarbonimidoyl]-2-(1,1,2,2,2-pentadeuterioethyl)phenyl]-dideuteriomethanol is sourced from PubChem (CID 140961413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).