(E)-1-[4-(azetidin-1-ylmethyl)-3-ethylphenyl]-N-[[4-(1,2,2,3,3,4,5,5,6,6-decadeuterio-4-methylcyclohexyl)-3-(trifluoromethyl)phenyl]methoxy]-2,2,2-trideuterioethanimine

C29H37F3N2O — CID 172927408

About (E)-1-[4-(azetidin-1-ylmethyl)-3-ethylphenyl]-N-[[4-(1,2,2,3,3,4,5,5,6,6-decadeuterio-4-methylcyclohexyl)-3-(trifluoromethyl)phenyl]methoxy]-2,2,2-trideuterioethanimine

(E)-1-[4-(azetidin-1-ylmethyl)-3-ethylphenyl]-N-[[4-(1,2,2,3,3,4,5,5,6,6-decadeuterio-4-methylcyclohexyl)-3-(trifluoromethyl)phenyl]methoxy]-2,2,2-trideuterioethanimine (PubChem CID 172927408) has the molecular formula C29H37F3N2O and a molecular weight of 499.70 g/mol. Its IUPAC name is (E)-1-[4-(azetidin-1-ylmethyl)-3-ethylphenyl]-N-[[4-(1,2,2,3,3,4,5,5,6,6-decadeuterio-4-methylcyclohexyl)-3-(trifluoromethyl)phenyl]methoxy]-2,2,2-trideuterioethanimine.

Molecular Properties

• Compound Name: (E)-1-[4-(azetidin-1-ylmethyl)-3-ethylphenyl]-N-[[4-(1,2,2,3,3,4,5,5,6,6-decadeuterio-4-methylcyclohexyl)-3-(trifluoromethyl)phenyl]methoxy]-2,2,2-trideuterioethanimine
• PubChem CID: 172927408
• Molecular Formula: C29H37F3N2O
• Molecular Weight: 499.70 g/mol
• Exact Mass: 499.37
• IUPAC Name: (E)-1-[4-(azetidin-1-ylmethyl)-3-ethylphenyl]-N-[[4-(1,2,2,3,3,4,5,5,6,6-decadeuterio-4-methylcyclohexyl)-3-(trifluoromethyl)phenyl]methoxy]-2,2,2-trideuterioethanimine
• SMILES: [2H]C([2H])([2H])/C(=N\OCc1ccc(C2([2H])C([2H])([2H])C([2H])([2H])C([2H])(C)C([2H])([2H])C2([2H])[2H])c(C(F)(F)F)c1)c1ccc(CN2CCC2)c(CC)c1
• InChI: InChI=1S/C29H37F3N2O/c1-4-23-17-25(11-12-26(23)18-34-14-5-15-34)21(3)33-35-19-22-8-13-27(28(16-22)29(30,31)32)24-9-6-20(2)7-10-24/h8,11-13,16-17,20,24H,4-7,9-10,14-15,18-19H2,1-3H3/b33-21+/i3D3,6D2,7D2,9D2,10D2,20D,24D
• InChIKey: UTSLBFPMKMMZLC-MERSTYCQSA-N
• XLogP: 7.71
• TPSA: 24.83 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.70
LogP ≤ 5	7.71
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)-1-[4-(azetidin-1-ylmethyl)-3-ethylphenyl]-N-[[4-(1,2,2,3,3,4,5,5,6,6-decadeuterio-4-methylcyclohexyl)-3-(trifluoromethyl)phenyl]methoxy]-2,2,2-trideuterioethanimine?

The IUPAC name of (E)-1-[4-(azetidin-1-ylmethyl)-3-ethylphenyl]-N-[[4-(1,2,2,3,3,4,5,5,6,6-decadeuterio-4-methylcyclohexyl)-3-(trifluoromethyl)phenyl]methoxy]-2,2,2-trideuterioethanimine (CID 172927408) is (E)-1-[4-(azetidin-1-ylmethyl)-3-ethylphenyl]-N-[[4-(1,2,2,3,3,4,5,5,6,6-decadeuterio-4-methylcyclohexyl)-3-(trifluoromethyl)phenyl]methoxy]-2,2,2-trideuterioethanimine.

What is the SMILES notation for (E)-1-[4-(azetidin-1-ylmethyl)-3-ethylphenyl]-N-[[4-(1,2,2,3,3,4,5,5,6,6-decadeuterio-4-methylcyclohexyl)-3-(trifluoromethyl)phenyl]methoxy]-2,2,2-trideuterioethanimine?

The canonical SMILES for (E)-1-[4-(azetidin-1-ylmethyl)-3-ethylphenyl]-N-[[4-(1,2,2,3,3,4,5,5,6,6-decadeuterio-4-methylcyclohexyl)-3-(trifluoromethyl)phenyl]methoxy]-2,2,2-trideuterioethanimine is [2H]C([2H])([2H])/C(=N\OCc1ccc(C2([2H])C([2H])([2H])C([2H])([2H])C([2H])(C)C([2H])([2H])C2([2H])[2H])c(C(F)(F)F)c1)c1ccc(CN2CCC2)c(CC)c1.

What is the InChIKey of (E)-1-[4-(azetidin-1-ylmethyl)-3-ethylphenyl]-N-[[4-(1,2,2,3,3,4,5,5,6,6-decadeuterio-4-methylcyclohexyl)-3-(trifluoromethyl)phenyl]methoxy]-2,2,2-trideuterioethanimine?

The InChIKey is UTSLBFPMKMMZLC-MERSTYCQSA-N. The full InChI is InChI=1S/C29H37F3N2O/c1-4-23-17-25(11-12-26(23)18-34-14-5-15-34)21(3)33-35-19-22-8-13-27(28(16-22)29(30,31)32)24-9-6-20(2)7-10-24/h8,11-13,16-17,20,24H,4-7,9-10,14-15,18-19H2,1-3H3/b33-21+/i3D3,6D2,7D2,9D2,10D2,20D,24D.

What are the key properties of (E)-1-[4-(azetidin-1-ylmethyl)-3-ethylphenyl]-N-[[4-(1,2,2,3,3,4,5,5,6,6-decadeuterio-4-methylcyclohexyl)-3-(trifluoromethyl)phenyl]methoxy]-2,2,2-trideuterioethanimine?

(E)-1-[4-(azetidin-1-ylmethyl)-3-ethylphenyl]-N-[[4-(1,2,2,3,3,4,5,5,6,6-decadeuterio-4-methylcyclohexyl)-3-(trifluoromethyl)phenyl]methoxy]-2,2,2-trideuterioethanimine has a molecular weight of 499.70 g/mol, XLogP of 7.71, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[4-(azetidin-1-ylmethyl)-3-ethylphenyl]-N-[[4-(1,2,2,3,3,4,5,5,6,6-decadeuterio-4-methylcyclohexyl)-3-(trifluoromethyl)phenyl]methoxy]-2,2,2-trideuterioethanimine is sourced from PubChem (CID 172927408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).