[4-[N-[[4-cyclohexyl-3-(trifluoromethyl)phenoxy]methyl]-C-methylcarbonimidoyl]-2-(1,1,2,2,2-pentadeuterioethyl)phenyl]-dideuteriomethanol;1-[4-[dideuterio(hydroxy)methyl]-3-(1,1,2,2,2-pentadeuterioethyl)phenyl]ethanone;ethyl (1Z)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]ethanimidate

C54H68F6N2O6 — CID 172923414

IUPAC[4-[N-[[4-cyclohexyl-3-(trifluoromethyl)phenoxy]methyl]-C-methylcarbonimidoyl]-2-(1,1,2,2,2-pentadeuterioethyl)phenyl]-dideuteriomethanol;1-[4-[dideuterio(hydroxy)methyl]-3-(1,1,2,2,2-pentadeuterioethyl)phenyl]ethanone;ethyl (1Z)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]ethanimidate
SMILESCCO/C(C)=N\OCc1ccc(C2CCCCC2)c(C(F)(F)F)c1.[2H]C([2H])(O)c1ccc(C(C)=NCOc2ccc(C3CCCCC3)c(C(F)(F)F)c2)cc1C([2H])([2H])C([2H])([2H])[2H].[2H]C([2H])(O)c1ccc(C(C)=O)cc1C([2H])([2H])C([2H])([2H])[2H]
InChIInChI=1S/C25H30F3NO2.C18H24F3NO2.C11H14O2/c1-3-18-13-20(9-10-21(18)15-30)17(2)29-16-31-22-11-12-23(19-7-5-4-6-8-19)24(14-22)25(26,27)28;1-3-23-13(2)22-24-12-14-9-10-16(15-7-5-4-6-8-15)17(11-14)18(19,20)21;1-3-9-6-10(8(2)13)4-5-11(9)7-12/h9-14,19,30H,3-8,15-16H2,1-2H3;9-11,15H,3-8,12H2,1-2H3;4-6,12H,3,7H2,1-2H3/b;22-13-;/i1D3,3D2,15D2;;1D3,3D2,7D2
InChIKeyKJLLPQONMQEDFG-LENLPWHDSA-N
MW969.22 g/mol
LogP14.24
Rot. Bonds17

About [4-[N-[[4-cyclohexyl-3-(trifluoromethyl)phenoxy]methyl]-C-methylcarbonimidoyl]-2-(1,1,2,2,2-pentadeuterioethyl)phenyl]-dideuteriomethanol;1-[4-[dideuterio(hydroxy)methyl]-3-(1,1,2,2,2-pentadeuterioethyl)phenyl]ethanone;ethyl (1Z)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]ethanimidate

[4-[N-[[4-cyclohexyl-3-(trifluoromethyl)phenoxy]methyl]-C-methylcarbonimidoyl]-2-(1,1,2,2,2-pentadeuterioethyl)phenyl]-dideuteriomethanol;1-[4-[dideuterio(hydroxy)methyl]-3-(1,1,2,2,2-pentadeuterioethyl)phenyl]ethanone;ethyl (1Z)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]ethanimidate (PubChem CID 172923414) has the molecular formula C54H68F6N2O6 and a molecular weight of 969.22 g/mol. Its IUPAC name is [4-[N-[[4-cyclohexyl-3-(trifluoromethyl)phenoxy]methyl]-C-methylcarbonimidoyl]-2-(1,1,2,2,2-pentadeuterioethyl)phenyl]-dideuteriomethanol;1-[4-[dideuterio(hydroxy)methyl]-3-(1,1,2,2,2-pentadeuterioethyl)phenyl]ethanone;ethyl (1Z)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]ethanimidate.

Molecular Properties

Compound Name[4-[N-[[4-cyclohexyl-3-(trifluoromethyl)phenoxy]methyl]-C-methylcarbonimidoyl]-2-(1,1,2,2,2-pentadeuterioethyl)phenyl]-dideuteriomethanol;1-[4-[dideuterio(hydroxy)methyl]-3-(1,1,2,2,2-pentadeuterioethyl)phenyl]ethanone;ethyl (1Z)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]ethanimidate
PubChem CID172923414
Molecular FormulaC54H68F6N2O6
Molecular Weight969.22 g/mol
Exact Mass968.59
IUPAC Name[4-[N-[[4-cyclohexyl-3-(trifluoromethyl)phenoxy]methyl]-C-methylcarbonimidoyl]-2-(1,1,2,2,2-pentadeuterioethyl)phenyl]-dideuteriomethanol;1-[4-[dideuterio(hydroxy)methyl]-3-(1,1,2,2,2-pentadeuterioethyl)phenyl]ethanone;ethyl (1Z)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]ethanimidate
SMILESCCO/C(C)=N\OCc1ccc(C2CCCCC2)c(C(F)(F)F)c1.[2H]C([2H])(O)c1ccc(C(C)=NCOc2ccc(C3CCCCC3)c(C(F)(F)F)c2)cc1C([2H])([2H])C([2H])([2H])[2H].[2H]C([2H])(O)c1ccc(C(C)=O)cc1C([2H])([2H])C([2H])([2H])[2H]
InChIInChI=1S/C25H30F3NO2.C18H24F3NO2.C11H14O2/c1-3-18-13-20(9-10-21(18)15-30)17(2)29-16-31-22-11-12-23(19-7-5-4-6-8-19)24(14-22)25(26,27)28;1-3-23-13(2)22-24-12-14-9-10-16(15-7-5-4-6-8-15)17(11-14)18(19,20)21;1-3-9-6-10(8(2)13)4-5-11(9)7-12/h9-14,19,30H,3-8,15-16H2,1-2H3;9-11,15H,3-8,12H2,1-2H3;4-6,12H,3,7H2,1-2H3/b;22-13-;/i1D3,3D2,15D2;;1D3,3D2,7D2
InChIKeyKJLLPQONMQEDFG-LENLPWHDSA-N
XLogP14.24
TPSA109.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500969.22
LogP ≤ 514.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [4-[N-[[4-cyclohexyl-3-(trifluoromethyl)phenoxy]methyl]-C-methylcarbonimidoyl]-2-(1,1,2,2,2-pentadeuterioethyl)phenyl]-dideuteriomethanol;1-[4-[dideuterio(hydroxy)methyl]-3-(1,1,2,2,2-pentadeuterioethyl)phenyl]ethanone;ethyl (1Z)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]ethanimidate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[N-[[4-cyclohexyl-3-(trifluoromethyl)phenoxy]methyl]-C-methylcarbonimidoyl]-2-(1,1,2,2,2-pentadeuterioethyl)phenyl]-dideuteriomethanol;1-[4-[dideuterio(hydroxy)methyl]-3-(1,1,2,2,2-pentadeuterioethyl)phenyl]ethanone;ethyl (1Z)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]ethanimidate?
The IUPAC name of [4-[N-[[4-cyclohexyl-3-(trifluoromethyl)phenoxy]methyl]-C-methylcarbonimidoyl]-2-(1,1,2,2,2-pentadeuterioethyl)phenyl]-dideuteriomethanol;1-[4-[dideuterio(hydroxy)methyl]-3-(1,1,2,2,2-pentadeuterioethyl)phenyl]ethanone;ethyl (1Z)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]ethanimidate (CID 172923414) is [4-[N-[[4-cyclohexyl-3-(trifluoromethyl)phenoxy]methyl]-C-methylcarbonimidoyl]-2-(1,1,2,2,2-pentadeuterioethyl)phenyl]-dideuteriomethanol;1-[4-[dideuterio(hydroxy)methyl]-3-(1,1,2,2,2-pentadeuterioethyl)phenyl]ethanone;ethyl (1Z)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]ethanimidate.
What is the SMILES notation for [4-[N-[[4-cyclohexyl-3-(trifluoromethyl)phenoxy]methyl]-C-methylcarbonimidoyl]-2-(1,1,2,2,2-pentadeuterioethyl)phenyl]-dideuteriomethanol;1-[4-[dideuterio(hydroxy)methyl]-3-(1,1,2,2,2-pentadeuterioethyl)phenyl]ethanone;ethyl (1Z)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]ethanimidate?
The canonical SMILES for [4-[N-[[4-cyclohexyl-3-(trifluoromethyl)phenoxy]methyl]-C-methylcarbonimidoyl]-2-(1,1,2,2,2-pentadeuterioethyl)phenyl]-dideuteriomethanol;1-[4-[dideuterio(hydroxy)methyl]-3-(1,1,2,2,2-pentadeuterioethyl)phenyl]ethanone;ethyl (1Z)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]ethanimidate is CCO/C(C)=N\OCc1ccc(C2CCCCC2)c(C(F)(F)F)c1.[2H]C([2H])(O)c1ccc(C(C)=NCOc2ccc(C3CCCCC3)c(C(F)(F)F)c2)cc1C([2H])([2H])C([2H])([2H])[2H].[2H]C([2H])(O)c1ccc(C(C)=O)cc1C([2H])([2H])C([2H])([2H])[2H].
What is the InChIKey of [4-[N-[[4-cyclohexyl-3-(trifluoromethyl)phenoxy]methyl]-C-methylcarbonimidoyl]-2-(1,1,2,2,2-pentadeuterioethyl)phenyl]-dideuteriomethanol;1-[4-[dideuterio(hydroxy)methyl]-3-(1,1,2,2,2-pentadeuterioethyl)phenyl]ethanone;ethyl (1Z)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]ethanimidate?
The InChIKey is KJLLPQONMQEDFG-LENLPWHDSA-N. The full InChI is InChI=1S/C25H30F3NO2.C18H24F3NO2.C11H14O2/c1-3-18-13-20(9-10-21(18)15-30)17(2)29-16-31-22-11-12-23(19-7-5-4-6-8-19)24(14-22)25(26,27)28;1-3-23-13(2)22-24-12-14-9-10-16(15-7-5-4-6-8-15)17(11-14)18(19,20)21;1-3-9-6-10(8(2)13)4-5-11(9)7-12/h9-14,19,30H,3-8,15-16H2,1-2H3;9-11,15H,3-8,12H2,1-2H3;4-6,12H,3,7H2,1-2H3/b;22-13-;/i1D3,3D2,15D2;;1D3,3D2,7D2.
What are the key properties of [4-[N-[[4-cyclohexyl-3-(trifluoromethyl)phenoxy]methyl]-C-methylcarbonimidoyl]-2-(1,1,2,2,2-pentadeuterioethyl)phenyl]-dideuteriomethanol;1-[4-[dideuterio(hydroxy)methyl]-3-(1,1,2,2,2-pentadeuterioethyl)phenyl]ethanone;ethyl (1Z)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]ethanimidate?
[4-[N-[[4-cyclohexyl-3-(trifluoromethyl)phenoxy]methyl]-C-methylcarbonimidoyl]-2-(1,1,2,2,2-pentadeuterioethyl)phenyl]-dideuteriomethanol;1-[4-[dideuterio(hydroxy)methyl]-3-(1,1,2,2,2-pentadeuterioethyl)phenyl]ethanone;ethyl (1Z)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]ethanimidate has a molecular weight of 969.22 g/mol, XLogP of 14.24, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[N-[[4-cyclohexyl-3-(trifluoromethyl)phenoxy]methyl]-C-methylcarbonimidoyl]-2-(1,1,2,2,2-pentadeuterioethyl)phenyl]-dideuteriomethanol;1-[4-[dideuterio(hydroxy)methyl]-3-(1,1,2,2,2-pentadeuterioethyl)phenyl]ethanone;ethyl (1Z)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]ethanimidate is sourced from PubChem (CID 172923414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).