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

C24H26F4N2OS — CID 143784377

IUPAC(E)-1-(5-fluoro-2-methoxyphenyl)-N-[1-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]ethenylsulfanyl]ethanimine
SMILESC=C(S/N=C(\C)c1cc(F)ccc1OC)c1ccc(N2CCCCC2C)c(C(F)(F)F)c1
InChIInChI=1S/C24H26F4N2OS/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+
InChIKeyBRXCZLJOBGAHLY-MUFRIFMGSA-N
MW466.54 g/mol
LogP7.36
Rot. Bonds6

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

(E)-1-(5-fluoro-2-methoxyphenyl)-N-[1-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]ethenylsulfanyl]ethanimine (PubChem CID 143784377) has the molecular formula C24H26F4N2OS and a molecular weight of 466.54 g/mol. Its IUPAC name is (E)-1-(5-fluoro-2-methoxyphenyl)-N-[1-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]ethenylsulfanyl]ethanimine.

Molecular Properties

Compound Name(E)-1-(5-fluoro-2-methoxyphenyl)-N-[1-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]ethenylsulfanyl]ethanimine
PubChem CID143784377
Molecular FormulaC24H26F4N2OS
Molecular Weight466.54 g/mol
Exact Mass466.17
IUPAC Name(E)-1-(5-fluoro-2-methoxyphenyl)-N-[1-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]ethenylsulfanyl]ethanimine
SMILESC=C(S/N=C(\C)c1cc(F)ccc1OC)c1ccc(N2CCCCC2C)c(C(F)(F)F)c1
InChIInChI=1S/C24H26F4N2OS/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+
InChIKeyBRXCZLJOBGAHLY-MUFRIFMGSA-N
XLogP7.36
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.54
LogP ≤ 57.36
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[(E)-2-[2-[(3,4-difluorophenyl)methoxy]phenyl]ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine
CID 20632952
3-[2,4-bis(trifluoromethyl)phenyl]-8-methyl-2H-1,3-benzoxazin-3-ium
CID 20783339
8-methyl-3-[2,4,6-tris(trifluoromethyl)phenyl]-2H-1,3-benzoxazin-3-ium
CID 20783752
8-methyl-3-[2-(trifluoromethyl)phenyl]-2H-1,3-benzoxazin-3-ium
CID 20783759
8-methyl-3-[4-(trifluoromethyl)phenyl]-2H-1,3-benzoxazin-3-ium
CID 22968445
5-[2-[2-[(3,4-Difluorophenyl)methoxy]phenyl]ethenyl]-1-methyl-2,3-dihydro-1,4-benzodiazepine
CID 69892893
1-[2-methyl-4-[2-[2-(trifluoromethoxy)phenyl]-4H-imidazol-5-yl]phenyl]piperidine
CID 71017369
4-[4-[2-[2-(trifluoromethoxy)phenyl]-4H-imidazol-5-yl]-2-(trifluoromethyl)phenyl]morpholine
CID 89191299
2-methyl-1-[4-[2-[2-(trifluoromethoxy)phenyl]-4H-imidazol-5-yl]-2-(trifluoromethyl)phenyl]piperidine
CID 89191322
3-(5-fluoro-2-methoxyphenyl)-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-4H-cinnoline
CID 91084640
N'-methyl-N-[1-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]ethylidene]-2-(trifluoromethoxy)benzenecarboximidamide
CID 118181758
N'-methyl-N-[1-(3-methyl-4-piperidin-1-ylphenyl)ethylidene]-2-(trifluoromethoxy)benzenecarboximidamide
CID 118181775

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]ethenylsulfanyl]ethanimine?
The IUPAC name of (E)-1-(5-fluoro-2-methoxyphenyl)-N-[1-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]ethenylsulfanyl]ethanimine (CID 143784377) is (E)-1-(5-fluoro-2-methoxyphenyl)-N-[1-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]ethenylsulfanyl]ethanimine.
What is the SMILES notation for (E)-1-(5-fluoro-2-methoxyphenyl)-N-[1-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]ethenylsulfanyl]ethanimine?
The canonical SMILES for (E)-1-(5-fluoro-2-methoxyphenyl)-N-[1-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]ethenylsulfanyl]ethanimine is C=C(S/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]ethenylsulfanyl]ethanimine?
The InChIKey is BRXCZLJOBGAHLY-MUFRIFMGSA-N. The full InChI is InChI=1S/C24H26F4N2OS/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]ethenylsulfanyl]ethanimine?
(E)-1-(5-fluoro-2-methoxyphenyl)-N-[1-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]ethenylsulfanyl]ethanimine has a molecular weight of 466.54 g/mol, XLogP of 7.36, 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]ethenylsulfanyl]ethanimine is sourced from PubChem (CID 143784377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).