(E)-3-[3-(3-cyano-5-fluorophenoxy)-2-methyl-6-(trifluoromethylsulfonyl)phenyl]-N-methylprop-2-enamide

C19H14F4N2O4S — CID 122506197

IUPAC(E)-3-[3-(3-cyano-5-fluorophenoxy)-2-methyl-6-(trifluoromethylsulfonyl)phenyl]-N-methylprop-2-enamide
SMILESCNC(=O)/C=C/c1c(S(=O)(=O)C(F)(F)F)ccc(Oc2cc(F)cc(C#N)c2)c1C
InChIInChI=1S/C19H14F4N2O4S/c1-11-15(3-6-18(26)25-2)17(30(27,28)19(21,22)23)5-4-16(11)29-14-8-12(10-24)7-13(20)9-14/h3-9H,1-2H3,(H,25,26)/b6-3+
InChIKeyGNDHKPCXBBMYNV-ZZXKWVIFSA-N
MW442.39 g/mol
LogP3.85
Rot. Bonds5

About (E)-3-[3-(3-cyano-5-fluorophenoxy)-2-methyl-6-(trifluoromethylsulfonyl)phenyl]-N-methylprop-2-enamide

(E)-3-[3-(3-cyano-5-fluorophenoxy)-2-methyl-6-(trifluoromethylsulfonyl)phenyl]-N-methylprop-2-enamide (PubChem CID 122506197) has the molecular formula C19H14F4N2O4S and a molecular weight of 442.39 g/mol. Its IUPAC name is (E)-3-[3-(3-cyano-5-fluorophenoxy)-2-methyl-6-(trifluoromethylsulfonyl)phenyl]-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-(3-cyano-5-fluorophenoxy)-2-methyl-6-(trifluoromethylsulfonyl)phenyl]-N-methylprop-2-enamide
PubChem CID122506197
Molecular FormulaC19H14F4N2O4S
Molecular Weight442.39 g/mol
Exact Mass442.06
IUPAC Name(E)-3-[3-(3-cyano-5-fluorophenoxy)-2-methyl-6-(trifluoromethylsulfonyl)phenyl]-N-methylprop-2-enamide
SMILESCNC(=O)/C=C/c1c(S(=O)(=O)C(F)(F)F)ccc(Oc2cc(F)cc(C#N)c2)c1C
InChIInChI=1S/C19H14F4N2O4S/c1-11-15(3-6-18(26)25-2)17(30(27,28)19(21,22)23)5-4-16(11)29-14-8-12(10-24)7-13(20)9-14/h3-9H,1-2H3,(H,25,26)/b6-3+
InChIKeyGNDHKPCXBBMYNV-ZZXKWVIFSA-N
XLogP3.85
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.39
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[3-(3-cyano-5-fluorophenoxy)-2-methyl-6-(trifluoromethylsulfonyl)phenyl]prop-2-enoate
CID 123401438
3-fluoro-5-[2-methyl-3-[2-(1,3,4-oxadiazol-2-yl)ethenyl]-4-(trifluoromethylsulfonyl)phenoxy]benzonitrile
CID 123378034
3-[3-[(E)-2-(2,3-dihydro-1,3,4-oxadiazol-2-yl)ethenyl]-2-methyl-4-(trifluoromethylsulfonyl)phenoxy]-5-fluorobenzonitrile
CID 146258415
(E)-3-[3-[3-(cyanomethyl)-5-fluorophenoxy]-2-methyl-6-(trifluoromethylsulfonyl)phenyl]prop-2-enoic acid
CID 151689812
3-[[(3S)-3-amino-1-hydroxy-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-4-yl]oxy]-5-fluorobenzonitrile
CID 138638150
3-fluoro-5-[3-formyl-2-methyl-4-(trifluoromethylsulfanyl)phenoxy]benzonitrile
CID 138638131
(S)-N-[4-(3-cyano-5-fluorophenoxy)-2-fluoro-7-(trifluoromethylsulfonyl)-2,3-dihydroindol-1-yl]-2-methylpropane-2-sulfinamide
CID 150845099
3-[[2,2-difluoro-1-(2-hydroxyethylamino)-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile
CID 138638072
tert-butyl N-[(1S,3R)-7-(3-cyano-5-fluorophenoxy)-3-hydroxy-4-(trifluoromethylsulfonimidoyl)-2,3-dihydro-1H-inden-1-yl]carbamate
CID 139494182
3-fluoro-5-(1'-hydroxy-7'-methylsulfonylspiro[cyclopropane-1,2'-indene]-4'-yl)oxybenzonitrile
CID 154995529
3-[[(1S,3R)-2,3-difluoro-1-hydroxy-7-methylsulfonyl-2,3-dihydro-1H-inden-4-yl]oxy]-5-fluorobenzonitrile
CID 145281015
N-[2-chloro-3-cyano-4-(3-cyano-5-fluorophenoxy)phenyl]-1,1,1-trifluoromethanesulfonamide
CID 150657725

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(3-cyano-5-fluorophenoxy)-2-methyl-6-(trifluoromethylsulfonyl)phenyl]-N-methylprop-2-enamide?
The IUPAC name of (E)-3-[3-(3-cyano-5-fluorophenoxy)-2-methyl-6-(trifluoromethylsulfonyl)phenyl]-N-methylprop-2-enamide (CID 122506197) is (E)-3-[3-(3-cyano-5-fluorophenoxy)-2-methyl-6-(trifluoromethylsulfonyl)phenyl]-N-methylprop-2-enamide.
What is the SMILES notation for (E)-3-[3-(3-cyano-5-fluorophenoxy)-2-methyl-6-(trifluoromethylsulfonyl)phenyl]-N-methylprop-2-enamide?
The canonical SMILES for (E)-3-[3-(3-cyano-5-fluorophenoxy)-2-methyl-6-(trifluoromethylsulfonyl)phenyl]-N-methylprop-2-enamide is CNC(=O)/C=C/c1c(S(=O)(=O)C(F)(F)F)ccc(Oc2cc(F)cc(C#N)c2)c1C.
What is the InChIKey of (E)-3-[3-(3-cyano-5-fluorophenoxy)-2-methyl-6-(trifluoromethylsulfonyl)phenyl]-N-methylprop-2-enamide?
The InChIKey is GNDHKPCXBBMYNV-ZZXKWVIFSA-N. The full InChI is InChI=1S/C19H14F4N2O4S/c1-11-15(3-6-18(26)25-2)17(30(27,28)19(21,22)23)5-4-16(11)29-14-8-12(10-24)7-13(20)9-14/h3-9H,1-2H3,(H,25,26)/b6-3+.
What are the key properties of (E)-3-[3-(3-cyano-5-fluorophenoxy)-2-methyl-6-(trifluoromethylsulfonyl)phenyl]-N-methylprop-2-enamide?
(E)-3-[3-(3-cyano-5-fluorophenoxy)-2-methyl-6-(trifluoromethylsulfonyl)phenyl]-N-methylprop-2-enamide has a molecular weight of 442.39 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(3-cyano-5-fluorophenoxy)-2-methyl-6-(trifluoromethylsulfonyl)phenyl]-N-methylprop-2-enamide is sourced from PubChem (CID 122506197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).