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

C29H37F3N2O — CID 172927470

IUPAC(E)-1-[4-(azetidin-1-ylmethyl)-3-ethylphenyl]-N-[dideuterio-[4-(2,2,3,3,4,5,5,6,6-nonadeuterio-4-methylcyclohexyl)-3-(trifluoromethyl)phenyl]methoxy]ethanimine
SMILES[2H]C([2H])(O/N=C(\C)c1ccc(CN2CCC2)c(CC)c1)c1ccc(C2C([2H])([2H])C([2H])([2H])C([2H])(C)C([2H])([2H])C2([2H])[2H])c(C(F)(F)F)c1
InChIInChI=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+/i6D2,7D2,9D2,10D2,19D2,20D
InChIKeyUTSLBFPMKMMZLC-CBOZNOOOSA-N
MW497.69 g/mol
LogP7.71
Rot. Bonds8

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

(E)-1-[4-(azetidin-1-ylmethyl)-3-ethylphenyl]-N-[dideuterio-[4-(2,2,3,3,4,5,5,6,6-nonadeuterio-4-methylcyclohexyl)-3-(trifluoromethyl)phenyl]methoxy]ethanimine (PubChem CID 172927470) has the molecular formula C29H37F3N2O and a molecular weight of 497.69 g/mol. Its IUPAC name is (E)-1-[4-(azetidin-1-ylmethyl)-3-ethylphenyl]-N-[dideuterio-[4-(2,2,3,3,4,5,5,6,6-nonadeuterio-4-methylcyclohexyl)-3-(trifluoromethyl)phenyl]methoxy]ethanimine.

Molecular Properties

Compound Name(E)-1-[4-(azetidin-1-ylmethyl)-3-ethylphenyl]-N-[dideuterio-[4-(2,2,3,3,4,5,5,6,6-nonadeuterio-4-methylcyclohexyl)-3-(trifluoromethyl)phenyl]methoxy]ethanimine
PubChem CID172927470
Molecular FormulaC29H37F3N2O
Molecular Weight497.69 g/mol
Exact Mass497.35
IUPAC Name(E)-1-[4-(azetidin-1-ylmethyl)-3-ethylphenyl]-N-[dideuterio-[4-(2,2,3,3,4,5,5,6,6-nonadeuterio-4-methylcyclohexyl)-3-(trifluoromethyl)phenyl]methoxy]ethanimine
SMILES[2H]C([2H])(O/N=C(\C)c1ccc(CN2CCC2)c(CC)c1)c1ccc(C2C([2H])([2H])C([2H])([2H])C([2H])(C)C([2H])([2H])C2([2H])[2H])c(C(F)(F)F)c1
InChIInChI=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+/i6D2,7D2,9D2,10D2,19D2,20D
InChIKeyUTSLBFPMKMMZLC-CBOZNOOOSA-N
XLogP7.71
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.69
LogP ≤ 57.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-1-[4-(azetidin-1-ylmethyl)-3-ethylphenyl]-N-[dideuterio-[4-(2,2,3,3,4,5,5,6,6-nonadeuterio-4-methylcyclohexyl)-3-(trifluoromethyl)phenyl]methoxy]ethanimine with MolForge

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Related Compounds

(E)-1-[4-(azetidin-1-ylmethyl)-3-ethylphenyl]-N-[[4-(2,2,3,3,4,5,5,6,6-nonadeuterio-4-methylcyclohexyl)-3-(trifluoromethyl)phenyl]methoxy]ethanimine
CID 172948688
(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]ethanimine
CID 172927469
(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
hexakis(carbon dioxide);(E)-N-[[4-(1,2,2,3,3,4,5,5,6,6-decadeuterio-4-methylcyclohexyl)-3-(trifluoromethyl)phenyl]-dideuteriomethoxy]-1-[4-[(2,2,3,4,4-pentadeuterioazetidin-1-yl)methyl]-3-(1,1,2,2,2-pentadeuterioethyl)phenyl]ethanimine;(E)-N-[[4-(1,2,2,3,3,4,5,5,6,6-decadeuterio-4-methylcyclohexyl)-3-(trifluoromethyl)phenyl]methoxy]-1-[4-[dideuterio-(2,2,3,4,4-pentadeuterioazetidin-1-yl)methyl]-3-(1,1,2,2,2-pentadeuterioethyl)phenyl]ethanimine;(E)-N-[[4-(1,2,2,3,3,4,5,5,6,6-decadeuterio-4-methylcyclohexyl)-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-[dideuterio-[4-(2,2,3,3,4,5,5,6,6-nonadeuterio-4-methylcyclohexyl)-3-(trifluoromethyl)phenyl]methoxy]-1-[4-[dideuterio-(2,2,3,4,4-pentadeuterioazetidin-1-yl)methyl]-3-(1,1,2,2,2-pentadeuterioethyl)phenyl]ethanimine;(E)-N-[dideuterio-[4-(2,2,3,3,4,5,5,6,6-nonadeuterio-4-methylcyclohexyl)-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)-1-[4-[dideuterio-(2,2,3,4,4-pentadeuterioazetidin-1-yl)methyl]-3-(1,1,2,2,2-pentadeuterioethyl)phenyl]-N-[[4-(2,2,3,3,4,5,5,6,6-nonadeuterio-4-methylcyclohexyl)-3-(trifluoromethyl)phenyl]methoxy]ethanimine
CID 172927414
(E)-1-[4-[azetidin-1-yl(dideuterio)methyl]-3-(1,1,2,2,2-pentadeuterioethyl)phenyl]-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]-dideuteriomethoxy]ethanimine;(E)-1-[4-[azetidin-1-yl(dideuterio)methyl]-3-(1,1,2,2,2-pentadeuterioethyl)phenyl]-N-[[4-(1-deuteriocyclohexyl)-3-(trifluoromethyl)phenyl]methoxy]ethanimine;(E)-1-[4-[azetidin-1-yl(dideuterio)methyl]-3-(1,1,2,2,2-pentadeuterioethyl)phenyl]-N-[dideuterio-[4-(1-deuteriocyclohexyl)-3-(trifluoromethyl)phenyl]methoxy]ethanimine;(E)-1-[4-(azetidin-1-ylmethyl)-3-(1,1,2,2,2-pentadeuterioethyl)phenyl]-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]-dideuteriomethoxy]ethanimine;(E)-1-[4-(azetidin-1-ylmethyl)-3-(1,1,2,2,2-pentadeuterioethyl)phenyl]-N-[[4-(1-deuteriocyclohexyl)-3-(trifluoromethyl)phenyl]methoxy]ethanimine;(E)-1-[4-(azetidin-1-ylmethyl)-3-(1,1,2,2,2-pentadeuterioethyl)phenyl]-N-[dideuterio-[4-(1-deuteriocyclohexyl)-3-(trifluoromethyl)phenyl]methoxy]ethanimine;hexakis(carbon dioxide)
CID 172919193
1-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid
CID 172987799
heptakis(carbon dioxide);(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]-dideuteriomethoxy]-2,2,2-trideuterio-1-[4-[dideuterio-(2,2,3,4,4-pentadeuterioazetidin-1-yl)methyl]-3-ethylphenyl]ethanimine;(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]-dideuteriomethoxy]-2,2,2-trideuterio-1-[3-ethyl-4-[(2,2,3,4,4-pentadeuterioazetidin-1-yl)methyl]phenyl]ethanimine;(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-2,2,2-trideuterio-1-[4-[dideuterio-(2,2,3,4,4-pentadeuterioazetidin-1-yl)methyl]-3-ethylphenyl]ethanimine;(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-2,2,2-trideuterio-1-[3-ethyl-4-[(2,2,3,4,4-pentadeuterioazetidin-1-yl)methyl]phenyl]ethanimine;(E)-N-[[4-(1-deuteriocyclohexyl)-3-(trifluoromethyl)phenyl]methoxy]-1-[4-[dideuterio-(2,2,3,4,4-pentadeuterioazetidin-1-yl)methyl]-3-(1,1,2,2,2-pentadeuterioethyl)phenyl]ethanimine;(E)-N-[dideuterio-[4-(1-deuteriocyclohexyl)-3-(trifluoromethyl)phenyl]methoxy]-1-[4-[dideuterio-(2,2,3,4,4-pentadeuterioazetidin-1-yl)methyl]-3-(1,1,2,2,2-pentadeuterioethyl)phenyl]ethanimine;(E)-N-[dideuterio-[4-(1-deuteriocyclohexyl)-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 172955873
2-[1-[[4-[N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidin-3-yl]acetic acid
CID 151601704
[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methanol
CID 126723004
(E)-but-2-enedioic acid;bis(1-[[4-[(Z)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid)
CID 131741814
1-[1-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidin-3-yl]tetrazolidin-5-one
CID 122467518
(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

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(azetidin-1-ylmethyl)-3-ethylphenyl]-N-[dideuterio-[4-(2,2,3,3,4,5,5,6,6-nonadeuterio-4-methylcyclohexyl)-3-(trifluoromethyl)phenyl]methoxy]ethanimine?
The IUPAC name of (E)-1-[4-(azetidin-1-ylmethyl)-3-ethylphenyl]-N-[dideuterio-[4-(2,2,3,3,4,5,5,6,6-nonadeuterio-4-methylcyclohexyl)-3-(trifluoromethyl)phenyl]methoxy]ethanimine (CID 172927470) is (E)-1-[4-(azetidin-1-ylmethyl)-3-ethylphenyl]-N-[dideuterio-[4-(2,2,3,3,4,5,5,6,6-nonadeuterio-4-methylcyclohexyl)-3-(trifluoromethyl)phenyl]methoxy]ethanimine.
What is the SMILES notation for (E)-1-[4-(azetidin-1-ylmethyl)-3-ethylphenyl]-N-[dideuterio-[4-(2,2,3,3,4,5,5,6,6-nonadeuterio-4-methylcyclohexyl)-3-(trifluoromethyl)phenyl]methoxy]ethanimine?
The canonical SMILES for (E)-1-[4-(azetidin-1-ylmethyl)-3-ethylphenyl]-N-[dideuterio-[4-(2,2,3,3,4,5,5,6,6-nonadeuterio-4-methylcyclohexyl)-3-(trifluoromethyl)phenyl]methoxy]ethanimine is [2H]C([2H])(O/N=C(\C)c1ccc(CN2CCC2)c(CC)c1)c1ccc(C2C([2H])([2H])C([2H])([2H])C([2H])(C)C([2H])([2H])C2([2H])[2H])c(C(F)(F)F)c1.
What is the InChIKey of (E)-1-[4-(azetidin-1-ylmethyl)-3-ethylphenyl]-N-[dideuterio-[4-(2,2,3,3,4,5,5,6,6-nonadeuterio-4-methylcyclohexyl)-3-(trifluoromethyl)phenyl]methoxy]ethanimine?
The InChIKey is UTSLBFPMKMMZLC-CBOZNOOOSA-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+/i6D2,7D2,9D2,10D2,19D2,20D.
What are the key properties of (E)-1-[4-(azetidin-1-ylmethyl)-3-ethylphenyl]-N-[dideuterio-[4-(2,2,3,3,4,5,5,6,6-nonadeuterio-4-methylcyclohexyl)-3-(trifluoromethyl)phenyl]methoxy]ethanimine?
(E)-1-[4-(azetidin-1-ylmethyl)-3-ethylphenyl]-N-[dideuterio-[4-(2,2,3,3,4,5,5,6,6-nonadeuterio-4-methylcyclohexyl)-3-(trifluoromethyl)phenyl]methoxy]ethanimine has a molecular weight of 497.69 g/mol, XLogP of 7.71, 8 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-[dideuterio-[4-(2,2,3,3,4,5,5,6,6-nonadeuterio-4-methylcyclohexyl)-3-(trifluoromethyl)phenyl]methoxy]ethanimine is sourced from PubChem (CID 172927470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).