(E)-3-(3-ethoxy-4-methoxyphenyl)-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]prop-2-enamide

C20H22F3N3O3 — CID 55617873

IUPAC(E)-3-(3-ethoxy-4-methoxyphenyl)-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]prop-2-enamide
SMILESCCOc1cc(/C=C/C(=O)NCCNc2ccc(C(F)(F)F)cn2)ccc1OC
InChIInChI=1S/C20H22F3N3O3/c1-3-29-17-12-14(4-7-16(17)28-2)5-9-19(27)25-11-10-24-18-8-6-15(13-26-18)20(21,22)23/h4-9,12-13H,3,10-11H2,1-2H3,(H,24,26)(H,25,27)/b9-5+
InChIKeyDUSYBTCXSTUQMD-WEVVVXLNSA-N
MW409.41 g/mol
LogP3.75
Rot. Bonds9

About (E)-3-(3-ethoxy-4-methoxyphenyl)-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]prop-2-enamide

(E)-3-(3-ethoxy-4-methoxyphenyl)-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]prop-2-enamide (PubChem CID 55617873) has the molecular formula C20H22F3N3O3 and a molecular weight of 409.41 g/mol. Its IUPAC name is (E)-3-(3-ethoxy-4-methoxyphenyl)-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-ethoxy-4-methoxyphenyl)-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]prop-2-enamide
PubChem CID55617873
Molecular FormulaC20H22F3N3O3
Molecular Weight409.41 g/mol
Exact Mass409.16
IUPAC Name(E)-3-(3-ethoxy-4-methoxyphenyl)-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]prop-2-enamide
SMILESCCOc1cc(/C=C/C(=O)NCCNc2ccc(C(F)(F)F)cn2)ccc1OC
InChIInChI=1S/C20H22F3N3O3/c1-3-29-17-12-14(4-7-16(17)28-2)5-9-19(27)25-11-10-24-18-8-6-15(13-26-18)20(21,22)23/h4-9,12-13H,3,10-11H2,1-2H3,(H,24,26)(H,25,27)/b9-5+
InChIKeyDUSYBTCXSTUQMD-WEVVVXLNSA-N
XLogP3.75
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.41
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dimethoxyphenyl)-N-[2-[(6-methylpyridazin-3-yl)amino]ethyl]prop-2-enamide
CID 71961268
3-(3,4-diethoxyphenyl)-N-[2-(pyrimidin-2-ylamino)ethyl]prop-2-enamide
CID 55932798
3-(3,4-diethoxyphenyl)-N-propylprop-2-enamide
CID 102603082
(E)-N-(2-aminoethyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 82335664
(E)-3-(3-ethoxy-4-methoxyphenyl)-N-[2-(2-methoxyphenyl)ethyl]prop-2-enamide
CID 55338622
(E)-N-[2-(3,4-diethoxyphenyl)ethyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 26851284
(E)-N-[(3,4-dimethoxyphenyl)methyl]-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide
CID 9241050
N-[2-[[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]amino]ethyl]benzamide
CID 38203835
3-(3,4-dimethoxyphenyl)-N-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]prop-2-enamide
CID 71960490
3-(3,4-dimethoxyphenyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 74852248
3-(3,4-diethoxyphenyl)-N-(3-methoxypropyl)prop-2-enamide
CID 102603314
(Z)-3-(3,4-dimethoxyphenyl)-N-[3-[[(Z)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propyl]prop-2-enamide
CID 92928565

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-ethoxy-4-methoxyphenyl)-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-ethoxy-4-methoxyphenyl)-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]prop-2-enamide (CID 55617873) is (E)-3-(3-ethoxy-4-methoxyphenyl)-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-ethoxy-4-methoxyphenyl)-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-ethoxy-4-methoxyphenyl)-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]prop-2-enamide is CCOc1cc(/C=C/C(=O)NCCNc2ccc(C(F)(F)F)cn2)ccc1OC.
What is the InChIKey of (E)-3-(3-ethoxy-4-methoxyphenyl)-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]prop-2-enamide?
The InChIKey is DUSYBTCXSTUQMD-WEVVVXLNSA-N. The full InChI is InChI=1S/C20H22F3N3O3/c1-3-29-17-12-14(4-7-16(17)28-2)5-9-19(27)25-11-10-24-18-8-6-15(13-26-18)20(21,22)23/h4-9,12-13H,3,10-11H2,1-2H3,(H,24,26)(H,25,27)/b9-5+.
What are the key properties of (E)-3-(3-ethoxy-4-methoxyphenyl)-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]prop-2-enamide?
(E)-3-(3-ethoxy-4-methoxyphenyl)-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]prop-2-enamide has a molecular weight of 409.41 g/mol, XLogP of 3.75, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-ethoxy-4-methoxyphenyl)-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]prop-2-enamide is sourced from PubChem (CID 55617873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).