(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-1-[4-[(2,2,3,4,4-pentadeuterioazetidin-1-yl)methyl]-3-(1,1,2,2,2-pentadeuterioethyl)phenyl]ethanimine

C28H35F3N2O — CID 140961461

About (E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-1-[4-[(2,2,3,4,4-pentadeuterioazetidin-1-yl)methyl]-3-(1,1,2,2,2-pentadeuterioethyl)phenyl]ethanimine

(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-1-[4-[(2,2,3,4,4-pentadeuterioazetidin-1-yl)methyl]-3-(1,1,2,2,2-pentadeuterioethyl)phenyl]ethanimine (PubChem CID 140961461) has the molecular formula C28H35F3N2O and a molecular weight of 482.66 g/mol. Its IUPAC name is (E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-1-[4-[(2,2,3,4,4-pentadeuterioazetidin-1-yl)methyl]-3-(1,1,2,2,2-pentadeuterioethyl)phenyl]ethanimine.

Molecular Properties

• Compound Name: (E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-1-[4-[(2,2,3,4,4-pentadeuterioazetidin-1-yl)methyl]-3-(1,1,2,2,2-pentadeuterioethyl)phenyl]ethanimine
• PubChem CID: 140961461
• Molecular Formula: C28H35F3N2O
• Molecular Weight: 482.66 g/mol
• Exact Mass: 482.33
• IUPAC Name: (E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-1-[4-[(2,2,3,4,4-pentadeuterioazetidin-1-yl)methyl]-3-(1,1,2,2,2-pentadeuterioethyl)phenyl]ethanimine
• SMILES: [2H]C1C([2H])([2H])N(Cc2ccc(/C(C)=N/OCc3ccc(C4CCCCC4)c(C(F)(F)F)c3)cc2C([2H])([2H])C([2H])([2H])[2H])C1([2H])[2H]
• InChI: InChI=1S/C28H35F3N2O/c1-3-22-17-24(11-12-25(22)18-33-14-7-15-33)20(2)32-34-19-21-10-13-26(23-8-5-4-6-9-23)27(16-21)28(29,30)31/h10-13,16-17,23H,3-9,14-15,18-19H2,1-2H3/b32-20+/i1D3,3D2,7D,14D2,15D2
• InChIKey: UJXFWRARCPDBIX-QUFNZXCPSA-N
• XLogP: 7.46
• TPSA: 24.83 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.66
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'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 (E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-1-[4-[(2,2,3,4,4-pentadeuterioazetidin-1-yl)methyl]-3-(1,1,2,2,2-pentadeuterioethyl)phenyl]ethanimine?

The IUPAC name of (E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-1-[4-[(2,2,3,4,4-pentadeuterioazetidin-1-yl)methyl]-3-(1,1,2,2,2-pentadeuterioethyl)phenyl]ethanimine (CID 140961461) is (E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-1-[4-[(2,2,3,4,4-pentadeuterioazetidin-1-yl)methyl]-3-(1,1,2,2,2-pentadeuterioethyl)phenyl]ethanimine.

What is the SMILES notation for (E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-1-[4-[(2,2,3,4,4-pentadeuterioazetidin-1-yl)methyl]-3-(1,1,2,2,2-pentadeuterioethyl)phenyl]ethanimine?

The canonical SMILES for (E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-1-[4-[(2,2,3,4,4-pentadeuterioazetidin-1-yl)methyl]-3-(1,1,2,2,2-pentadeuterioethyl)phenyl]ethanimine is [2H]C1C([2H])([2H])N(Cc2ccc(/C(C)=N/OCc3ccc(C4CCCCC4)c(C(F)(F)F)c3)cc2C([2H])([2H])C([2H])([2H])[2H])C1([2H])[2H].

What is the InChIKey of (E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-1-[4-[(2,2,3,4,4-pentadeuterioazetidin-1-yl)methyl]-3-(1,1,2,2,2-pentadeuterioethyl)phenyl]ethanimine?

The InChIKey is UJXFWRARCPDBIX-QUFNZXCPSA-N. The full InChI is InChI=1S/C28H35F3N2O/c1-3-22-17-24(11-12-25(22)18-33-14-7-15-33)20(2)32-34-19-21-10-13-26(23-8-5-4-6-9-23)27(16-21)28(29,30)31/h10-13,16-17,23H,3-9,14-15,18-19H2,1-2H3/b32-20+/i1D3,3D2,7D,14D2,15D2.

What are the key properties of (E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-1-[4-[(2,2,3,4,4-pentadeuterioazetidin-1-yl)methyl]-3-(1,1,2,2,2-pentadeuterioethyl)phenyl]ethanimine?

(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-1-[4-[(2,2,3,4,4-pentadeuterioazetidin-1-yl)methyl]-3-(1,1,2,2,2-pentadeuterioethyl)phenyl]ethanimine has a molecular weight of 482.66 g/mol, XLogP of 7.46, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-1-[4-[(2,2,3,4,4-pentadeuterioazetidin-1-yl)methyl]-3-(1,1,2,2,2-pentadeuterioethyl)phenyl]ethanimine is sourced from PubChem (CID 140961461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).