methyl 1-[[4-[N-[[4-cyclohexyl-3-(trifluoromethyl)phenoxy]methyl]-C-methylcarbonimidoyl]-2-(1,1,2,2,2-pentadeuterioethyl)phenyl]-dideuteriomethyl]azetidine-3-carboxylate

C30H37F3N2O3 — CID 158044356

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

methyl 1-[[4-[N-[[4-cyclohexyl-3-(trifluoromethyl)phenoxy]methyl]-C-methylcarbonimidoyl]-2-(1,1,2,2,2-pentadeuterioethyl)phenyl]-dideuteriomethyl]azetidine-3-carboxylate (PubChem CID 158044356) has the molecular formula C30H37F3N2O3 and a molecular weight of 537.67 g/mol. Its IUPAC name is methyl 1-[[4-[N-[[4-cyclohexyl-3-(trifluoromethyl)phenoxy]methyl]-C-methylcarbonimidoyl]-2-(1,1,2,2,2-pentadeuterioethyl)phenyl]-dideuteriomethyl]azetidine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[[4-[N-[[4-cyclohexyl-3-(trifluoromethyl)phenoxy]methyl]-C-methylcarbonimidoyl]-2-(1,1,2,2,2-pentadeuterioethyl)phenyl]-dideuteriomethyl]azetidine-3-carboxylate
• PubChem CID: 158044356
• Molecular Formula: C30H37F3N2O3
• Molecular Weight: 537.67 g/mol
• Exact Mass: 537.32
• IUPAC Name: methyl 1-[[4-[N-[[4-cyclohexyl-3-(trifluoromethyl)phenoxy]methyl]-C-methylcarbonimidoyl]-2-(1,1,2,2,2-pentadeuterioethyl)phenyl]-dideuteriomethyl]azetidine-3-carboxylate
• SMILES: [2H]C([2H])(c1ccc(C(C)=NCOc2ccc(C3CCCCC3)c(C(F)(F)F)c2)cc1C([2H])([2H])C([2H])([2H])[2H])N1CC(C(=O)OC)C1
• InChI: InChI=1S/C30H37F3N2O3/c1-4-21-14-23(10-11-24(21)16-35-17-25(18-35)29(36)37-3)20(2)34-19-38-26-12-13-27(22-8-6-5-7-9-22)28(15-26)30(31,32)33/h10-15,22,25H,4-9,16-19H2,1-3H3/i1D3,4D2,16D2
• InChIKey: IQJQKJOSRCBBAM-UMYLCZEJSA-N
• XLogP: 6.77
• TPSA: 51.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.67
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 1-[[4-[N-[[4-cyclohexyl-3-(trifluoromethyl)phenoxy]methyl]-C-methylcarbonimidoyl]-2-(1,1,2,2,2-pentadeuterioethyl)phenyl]-dideuteriomethyl]azetidine-3-carboxylate (CID 158044356) is methyl 1-[[4-[N-[[4-cyclohexyl-3-(trifluoromethyl)phenoxy]methyl]-C-methylcarbonimidoyl]-2-(1,1,2,2,2-pentadeuterioethyl)phenyl]-dideuteriomethyl]azetidine-3-carboxylate.

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

The canonical SMILES for methyl 1-[[4-[N-[[4-cyclohexyl-3-(trifluoromethyl)phenoxy]methyl]-C-methylcarbonimidoyl]-2-(1,1,2,2,2-pentadeuterioethyl)phenyl]-dideuteriomethyl]azetidine-3-carboxylate is [2H]C([2H])(c1ccc(C(C)=NCOc2ccc(C3CCCCC3)c(C(F)(F)F)c2)cc1C([2H])([2H])C([2H])([2H])[2H])N1CC(C(=O)OC)C1.

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

The InChIKey is IQJQKJOSRCBBAM-UMYLCZEJSA-N. The full InChI is InChI=1S/C30H37F3N2O3/c1-4-21-14-23(10-11-24(21)16-35-17-25(18-35)29(36)37-3)20(2)34-19-38-26-12-13-27(22-8-6-5-7-9-22)28(15-26)30(31,32)33/h10-15,22,25H,4-9,16-19H2,1-3H3/i1D3,4D2,16D2.

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

methyl 1-[[4-[N-[[4-cyclohexyl-3-(trifluoromethyl)phenoxy]methyl]-C-methylcarbonimidoyl]-2-(1,1,2,2,2-pentadeuterioethyl)phenyl]-dideuteriomethyl]azetidine-3-carboxylate has a molecular weight of 537.67 g/mol, XLogP of 6.77, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[[4-[N-[[4-cyclohexyl-3-(trifluoromethyl)phenoxy]methyl]-C-methylcarbonimidoyl]-2-(1,1,2,2,2-pentadeuterioethyl)phenyl]-dideuteriomethyl]azetidine-3-carboxylate is sourced from PubChem (CID 158044356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).