[1-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]-dideuteriomethoxy]-C-(trideuteriomethyl)carbonimidoyl]-2-(1,1,2,2,2-pentadeuterioethyl)phenyl]-dideuteriomethyl]azetidin-3-yl]methyl formate

C30H37F3N2O3 — CID 140961492

About [1-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]-dideuteriomethoxy]-C-(trideuteriomethyl)carbonimidoyl]-2-(1,1,2,2,2-pentadeuterioethyl)phenyl]-dideuteriomethyl]azetidin-3-yl]methyl formate

[1-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]-dideuteriomethoxy]-C-(trideuteriomethyl)carbonimidoyl]-2-(1,1,2,2,2-pentadeuterioethyl)phenyl]-dideuteriomethyl]azetidin-3-yl]methyl formate (PubChem CID 140961492) has the molecular formula C30H37F3N2O3 and a molecular weight of 542.70 g/mol. Its IUPAC name is [1-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]-dideuteriomethoxy]-C-(trideuteriomethyl)carbonimidoyl]-2-(1,1,2,2,2-pentadeuterioethyl)phenyl]-dideuteriomethyl]azetidin-3-yl]methyl formate.

Molecular Properties

• Compound Name: [1-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]-dideuteriomethoxy]-C-(trideuteriomethyl)carbonimidoyl]-2-(1,1,2,2,2-pentadeuterioethyl)phenyl]-dideuteriomethyl]azetidin-3-yl]methyl formate
• PubChem CID: 140961492
• Molecular Formula: C30H37F3N2O3
• Molecular Weight: 542.70 g/mol
• Exact Mass: 542.35
• IUPAC Name: [1-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]-dideuteriomethoxy]-C-(trideuteriomethyl)carbonimidoyl]-2-(1,1,2,2,2-pentadeuterioethyl)phenyl]-dideuteriomethyl]azetidin-3-yl]methyl formate
• SMILES: [2H]C([2H])([2H])/C(=N\OC([2H])([2H])c1ccc(C2CCCCC2)c(C(F)(F)F)c1)c1ccc(C([2H])([2H])N2CC(COC=O)C2)c(C([2H])([2H])C([2H])([2H])[2H])c1
• InChI: InChI=1S/C30H37F3N2O3/c1-3-24-14-26(10-11-27(24)17-35-15-23(16-35)18-37-20-36)21(2)34-38-19-22-9-12-28(25-7-5-4-6-8-25)29(13-22)30(31,32)33/h9-14,20,23,25H,3-8,15-19H2,1-2H3/b34-21+/i1D3,2D3,3D2,17D2,19D2
• InChIKey: PJLOSUUVFHXROW-XPQFPUGBSA-N
• XLogP: 6.86
• TPSA: 51.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.70
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]-dideuteriomethoxy]-C-(trideuteriomethyl)carbonimidoyl]-2-(1,1,2,2,2-pentadeuterioethyl)phenyl]-dideuteriomethyl]azetidin-3-yl]methyl formate?

The IUPAC name of [1-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]-dideuteriomethoxy]-C-(trideuteriomethyl)carbonimidoyl]-2-(1,1,2,2,2-pentadeuterioethyl)phenyl]-dideuteriomethyl]azetidin-3-yl]methyl formate (CID 140961492) is [1-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]-dideuteriomethoxy]-C-(trideuteriomethyl)carbonimidoyl]-2-(1,1,2,2,2-pentadeuterioethyl)phenyl]-dideuteriomethyl]azetidin-3-yl]methyl formate.

What is the SMILES notation for [1-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]-dideuteriomethoxy]-C-(trideuteriomethyl)carbonimidoyl]-2-(1,1,2,2,2-pentadeuterioethyl)phenyl]-dideuteriomethyl]azetidin-3-yl]methyl formate?

The canonical SMILES for [1-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]-dideuteriomethoxy]-C-(trideuteriomethyl)carbonimidoyl]-2-(1,1,2,2,2-pentadeuterioethyl)phenyl]-dideuteriomethyl]azetidin-3-yl]methyl formate is [2H]C([2H])([2H])/C(=N\OC([2H])([2H])c1ccc(C2CCCCC2)c(C(F)(F)F)c1)c1ccc(C([2H])([2H])N2CC(COC=O)C2)c(C([2H])([2H])C([2H])([2H])[2H])c1.

What is the InChIKey of [1-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]-dideuteriomethoxy]-C-(trideuteriomethyl)carbonimidoyl]-2-(1,1,2,2,2-pentadeuterioethyl)phenyl]-dideuteriomethyl]azetidin-3-yl]methyl formate?

The InChIKey is PJLOSUUVFHXROW-XPQFPUGBSA-N. The full InChI is InChI=1S/C30H37F3N2O3/c1-3-24-14-26(10-11-27(24)17-35-15-23(16-35)18-37-20-36)21(2)34-38-19-22-9-12-28(25-7-5-4-6-8-25)29(13-22)30(31,32)33/h9-14,20,23,25H,3-8,15-19H2,1-2H3/b34-21+/i1D3,2D3,3D2,17D2,19D2.

What are the key properties of [1-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]-dideuteriomethoxy]-C-(trideuteriomethyl)carbonimidoyl]-2-(1,1,2,2,2-pentadeuterioethyl)phenyl]-dideuteriomethyl]azetidin-3-yl]methyl formate?

[1-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]-dideuteriomethoxy]-C-(trideuteriomethyl)carbonimidoyl]-2-(1,1,2,2,2-pentadeuterioethyl)phenyl]-dideuteriomethyl]azetidin-3-yl]methyl formate has a molecular weight of 542.70 g/mol, XLogP of 6.86, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]-dideuteriomethoxy]-C-(trideuteriomethyl)carbonimidoyl]-2-(1,1,2,2,2-pentadeuterioethyl)phenyl]-dideuteriomethyl]azetidin-3-yl]methyl formate is sourced from PubChem (CID 140961492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).