(E)-1-(5-fluoro-2-methoxyphenyl)-N-[1-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]ethenoxy]ethanimine

C24H26F4N2O2 — CID 143784340

IUPAC(E)-1-(5-fluoro-2-methoxyphenyl)-N-[1-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]ethenoxy]ethanimine
SMILESC=C(O/N=C(\C)c1cc(F)ccc1OC)c1ccc(N2CCCCC2C)c(C(F)(F)F)c1
InChIInChI=1S/C24H26F4N2O2/c1-15-7-5-6-12-30(15)22-10-8-18(13-21(22)24(26,27)28)17(3)32-29-16(2)20-14-19(25)9-11-23(20)31-4/h8-11,13-15H,3,5-7,12H2,1-2,4H3/b29-16+
InChIKeyVECHMADESCOXCK-MUFRIFMGSA-N
MW450.48 g/mol
LogP6.64
Rot. Bonds6

About (E)-1-(5-fluoro-2-methoxyphenyl)-N-[1-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]ethenoxy]ethanimine

(E)-1-(5-fluoro-2-methoxyphenyl)-N-[1-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]ethenoxy]ethanimine (PubChem CID 143784340) has the molecular formula C24H26F4N2O2 and a molecular weight of 450.48 g/mol. Its IUPAC name is (E)-1-(5-fluoro-2-methoxyphenyl)-N-[1-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]ethenoxy]ethanimine.

Molecular Properties

Compound Name(E)-1-(5-fluoro-2-methoxyphenyl)-N-[1-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]ethenoxy]ethanimine
PubChem CID143784340
Molecular FormulaC24H26F4N2O2
Molecular Weight450.48 g/mol
Exact Mass450.19
IUPAC Name(E)-1-(5-fluoro-2-methoxyphenyl)-N-[1-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]ethenoxy]ethanimine
SMILESC=C(O/N=C(\C)c1cc(F)ccc1OC)c1ccc(N2CCCCC2C)c(C(F)(F)F)c1
InChIInChI=1S/C24H26F4N2O2/c1-15-7-5-6-12-30(15)22-10-8-18(13-21(22)24(26,27)28)17(3)32-29-16(2)20-14-19(25)9-11-23(20)31-4/h8-11,13-15H,3,5-7,12H2,1-2,4H3/b29-16+
InChIKeyVECHMADESCOXCK-MUFRIFMGSA-N
XLogP6.64
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.48
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-{4-[3-(4-Fluorophenyl)-4,5-dihydroisoxazol-5-yl]butyl}-4-(2-methoxyphenyl)piperazine
CID 10112306
3-[2,4-bis(trifluoromethyl)phenyl]-8-methyl-2H-1,3-benzoxazin-3-ium
CID 20783339
4-(5-Fluoro-2-methoxyphenyl)-1-(4-fluorophenyl)piperidine
CID 57090954
[6-(Diethylamino)-9-(2,3,4,5,6-pentafluorophenyl)xanthen-3-ylidene]-diethylazanium
CID 57564431
[6-(Didodecylamino)-2,7-dimethyl-9-(2,3,4,5,6-pentafluorophenyl)xanthen-3-ylidene]-didodecylazanium
CID 58434997
N,N-diethyl-4-[(E)-2-[3-ethyl-3-methyl-1-[(3,4,5-trifluorophenyl)methyl]indol-1-ium-2-yl]ethenyl]-3-methoxyaniline
CID 58992002
N,N-diethyl-4-[(E)-2-(3-ethyl-5-fluoro-1,3-dimethylindol-1-ium-2-yl)ethenyl]-3-methoxyaniline
CID 58992028
N,N-diethyl-4-[(E)-2-[3-ethyl-1,3-dimethyl-5-(trifluoromethyl)indol-1-ium-2-yl]ethenyl]-3-methoxyaniline
CID 58992058
N,N-diethyl-4-[(E)-2-(5-fluoro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-3-methoxyaniline
CID 58992061
1-[2-methyl-4-[2-[2-(trifluoromethoxy)phenyl]-4H-imidazol-5-yl]phenyl]piperidine
CID 71017369
N,N-diethyl-4-[2-[3-ethyl-3-methyl-1-[(3,4,5-trifluorophenyl)methyl]indol-1-ium-2-yl]ethenyl]-3-methoxyaniline
CID 72483497
(E)-8-fluoro-N-methoxy-2,2-dimethyl-7-piperidin-1-yl-3H-chromen-4-imine
CID 87510422

Frequently Asked Questions

What is the IUPAC name of (E)-1-(5-fluoro-2-methoxyphenyl)-N-[1-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]ethenoxy]ethanimine?
The IUPAC name of (E)-1-(5-fluoro-2-methoxyphenyl)-N-[1-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]ethenoxy]ethanimine (CID 143784340) is (E)-1-(5-fluoro-2-methoxyphenyl)-N-[1-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]ethenoxy]ethanimine.
What is the SMILES notation for (E)-1-(5-fluoro-2-methoxyphenyl)-N-[1-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]ethenoxy]ethanimine?
The canonical SMILES for (E)-1-(5-fluoro-2-methoxyphenyl)-N-[1-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]ethenoxy]ethanimine is C=C(O/N=C(\C)c1cc(F)ccc1OC)c1ccc(N2CCCCC2C)c(C(F)(F)F)c1.
What is the InChIKey of (E)-1-(5-fluoro-2-methoxyphenyl)-N-[1-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]ethenoxy]ethanimine?
The InChIKey is VECHMADESCOXCK-MUFRIFMGSA-N. The full InChI is InChI=1S/C24H26F4N2O2/c1-15-7-5-6-12-30(15)22-10-8-18(13-21(22)24(26,27)28)17(3)32-29-16(2)20-14-19(25)9-11-23(20)31-4/h8-11,13-15H,3,5-7,12H2,1-2,4H3/b29-16+.
What are the key properties of (E)-1-(5-fluoro-2-methoxyphenyl)-N-[1-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]ethenoxy]ethanimine?
(E)-1-(5-fluoro-2-methoxyphenyl)-N-[1-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]ethenoxy]ethanimine has a molecular weight of 450.48 g/mol, XLogP of 6.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(5-fluoro-2-methoxyphenyl)-N-[1-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]ethenoxy]ethanimine is sourced from PubChem (CID 143784340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).