1-[4-(azetidin-1-ylmethyl)-3-fluorophenyl]-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]ethanimine

C26H30F4N2O — CID 141298425

IUPAC1-[4-(azetidin-1-ylmethyl)-3-fluorophenyl]-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]ethanimine
SMILESCC(=NOCc1ccc(C2CCCCC2)c(C(F)(F)F)c1)c1ccc(CN2CCC2)c(F)c1
InChIInChI=1S/C26H30F4N2O/c1-18(21-9-10-22(25(27)15-21)16-32-12-5-13-32)31-33-17-19-8-11-23(20-6-3-2-4-7-20)24(14-19)26(28,29)30/h8-11,14-15,20H,2-7,12-13,16-17H2,1H3
InChIKeyKEVCBSQKMVTHCI-UHFFFAOYSA-N
MW462.53 g/mol
LogP7.04
Rot. Bonds7

About 1-[4-(azetidin-1-ylmethyl)-3-fluorophenyl]-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]ethanimine

1-[4-(azetidin-1-ylmethyl)-3-fluorophenyl]-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]ethanimine (PubChem CID 141298425) has the molecular formula C26H30F4N2O and a molecular weight of 462.53 g/mol. Its IUPAC name is 1-[4-(azetidin-1-ylmethyl)-3-fluorophenyl]-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]ethanimine.

Molecular Properties

Compound Name1-[4-(azetidin-1-ylmethyl)-3-fluorophenyl]-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]ethanimine
PubChem CID141298425
Molecular FormulaC26H30F4N2O
Molecular Weight462.53 g/mol
Exact Mass462.23
IUPAC Name1-[4-(azetidin-1-ylmethyl)-3-fluorophenyl]-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]ethanimine
SMILESCC(=NOCc1ccc(C2CCCCC2)c(C(F)(F)F)c1)c1ccc(CN2CCC2)c(F)c1
InChIInChI=1S/C26H30F4N2O/c1-18(21-9-10-22(25(27)15-21)16-32-12-5-13-32)31-33-17-19-8-11-23(20-6-3-2-4-7-20)24(14-19)26(28,29)30/h8-11,14-15,20H,2-7,12-13,16-17H2,1H3
InChIKeyKEVCBSQKMVTHCI-UHFFFAOYSA-N
XLogP7.04
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.53
LogP ≤ 57.04
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 1-[4-(azetidin-1-ylmethyl)-3-fluorophenyl]-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]ethanimine with MolForge

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Related Compounds

Siponimod
CID 44599207
1-{4-[1-(4-Cyclohexyl-3-trifluoromethyl-benzyloxyimino)-ethyl]-2-ethyl-benzyl}-azetidine-3-carboxylic acid
CID 72959169
3-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-fluorophenyl]methylamino]propanoic acid
CID 59982944
1-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-methylphenyl]methyl]azetidine-3-carboxylic acid
CID 57570476
Siponimod, (Z)-
CID 11432307
1-[[(5E)-5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]-7,8-dihydro-6H-naphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 11237622
1-[[(8E)-8-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]-6,7-dihydro-5H-naphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 11272276
1-[[4-[(Z)-C-methyl-N-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]methyl]azetidine-3-carboxylic acid
CID 11420272
1-[[4-[[(E)-1-[4-cyclohexyl-3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid
CID 11466466
1-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid;hydrochloride
CID 46837092
1-[[4-[[(E)-[3-(3,5-difluorophenyl)-4-(3,4-dimethylphenyl)butan-2-ylidene]amino]oxymethyl]phenyl]methyl]azetidine-3-carboxylic acid
CID 57343909
1-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-cyclopropylphenyl]methyl]azetidine-3-carboxylic acid
CID 57570500

Frequently Asked Questions

What is the IUPAC name of 1-[4-(azetidin-1-ylmethyl)-3-fluorophenyl]-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]ethanimine?
The IUPAC name of 1-[4-(azetidin-1-ylmethyl)-3-fluorophenyl]-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]ethanimine (CID 141298425) is 1-[4-(azetidin-1-ylmethyl)-3-fluorophenyl]-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]ethanimine.
What is the SMILES notation for 1-[4-(azetidin-1-ylmethyl)-3-fluorophenyl]-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]ethanimine?
The canonical SMILES for 1-[4-(azetidin-1-ylmethyl)-3-fluorophenyl]-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]ethanimine is CC(=NOCc1ccc(C2CCCCC2)c(C(F)(F)F)c1)c1ccc(CN2CCC2)c(F)c1.
What is the InChIKey of 1-[4-(azetidin-1-ylmethyl)-3-fluorophenyl]-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]ethanimine?
The InChIKey is KEVCBSQKMVTHCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F4N2O/c1-18(21-9-10-22(25(27)15-21)16-32-12-5-13-32)31-33-17-19-8-11-23(20-6-3-2-4-7-20)24(14-19)26(28,29)30/h8-11,14-15,20H,2-7,12-13,16-17H2,1H3.
What are the key properties of 1-[4-(azetidin-1-ylmethyl)-3-fluorophenyl]-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]ethanimine?
1-[4-(azetidin-1-ylmethyl)-3-fluorophenyl]-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]ethanimine has a molecular weight of 462.53 g/mol, XLogP of 7.04, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(azetidin-1-ylmethyl)-3-fluorophenyl]-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]ethanimine is sourced from PubChem (CID 141298425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).