(Z)-2-cyano-3-[2-(3,4-diethoxyphenyl)ethylamino]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide

C23H24F3N3O3 — CID 108822996

IUPAC(Z)-2-cyano-3-[2-(3,4-diethoxyphenyl)ethylamino]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCCOc1ccc(CCN/C=C(/C#N)C(=O)Nc2ccccc2C(F)(F)F)cc1OCC
InChIInChI=1S/C23H24F3N3O3/c1-3-31-20-10-9-16(13-21(20)32-4-2)11-12-28-15-17(14-27)22(30)29-19-8-6-5-7-18(19)23(24,25)26/h5-10,13,15,28H,3-4,11-12H2,1-2H3,(H,29,30)/b17-15-
InChIKeyOONGXAAKBBMUKZ-ICFOKQHNSA-N
MW447.46 g/mol
LogP4.68
Rot. Bonds10

About (Z)-2-cyano-3-[2-(3,4-diethoxyphenyl)ethylamino]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide

(Z)-2-cyano-3-[2-(3,4-diethoxyphenyl)ethylamino]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 108822996) has the molecular formula C23H24F3N3O3 and a molecular weight of 447.46 g/mol. Its IUPAC name is (Z)-2-cyano-3-[2-(3,4-diethoxyphenyl)ethylamino]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[2-(3,4-diethoxyphenyl)ethylamino]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID108822996
Molecular FormulaC23H24F3N3O3
Molecular Weight447.46 g/mol
Exact Mass447.18
IUPAC Name(Z)-2-cyano-3-[2-(3,4-diethoxyphenyl)ethylamino]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCCOc1ccc(CCN/C=C(/C#N)C(=O)Nc2ccccc2C(F)(F)F)cc1OCC
InChIInChI=1S/C23H24F3N3O3/c1-3-31-20-10-9-16(13-21(20)32-4-2)11-12-28-15-17(14-27)22(30)29-19-8-6-5-7-18(19)23(24,25)26/h5-10,13,15,28H,3-4,11-12H2,1-2H3,(H,29,30)/b17-15-
InChIKeyOONGXAAKBBMUKZ-ICFOKQHNSA-N
XLogP4.68
TPSA83.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.46
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-cyano-3-[2-(3,4-diethoxyphenyl)ethylamino]-N-(2-methylphenyl)prop-2-enamide
CID 108821504
(Z)-3-[2-(4-bromophenyl)ethylamino]-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 108823110
(Z)-2-cyano-3-[2-(3,4-diethoxyphenyl)ethylamino]-N-(4-iodo-2-methylphenyl)prop-2-enamide
CID 108860180
(Z)-2-cyano-3-[2-(3,4-diethoxyphenyl)ethylamino]-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 108851242
(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(2-methoxyphenyl)prop-2-enamide
CID 108820951
(Z)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(trifluoromethyl)anilino]prop-2-enamide
CID 108836161
(Z)-2-cyano-3-(2-cyanoethylamino)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 108823121
ethyl 4-[[[(Z)-2-cyano-3-oxo-3-[2-(trifluoromethyl)anilino]prop-1-enyl]amino]methyl]benzoate
CID 108823087
tert-butyl N-[2-[[(Z)-2-cyano-3-oxo-3-[2-(trifluoromethyl)anilino]prop-1-enyl]amino]ethyl]carbamate
CID 108823129
(Z)-2-cyano-3-[2-(3,4-diethoxyphenyl)ethylamino]-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 108863119
(Z)-2-cyano-3-[2-(4-fluorophenyl)ethylamino]-N-(2-methoxyphenyl)prop-2-enamide
CID 108821173
(Z)-2-cyano-N-[2-(3,4-diethoxyphenyl)ethyl]-3-phenylprop-2-enamide
CID 2382177

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[2-(3,4-diethoxyphenyl)ethylamino]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[2-(3,4-diethoxyphenyl)ethylamino]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide (CID 108822996) is (Z)-2-cyano-3-[2-(3,4-diethoxyphenyl)ethylamino]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[2-(3,4-diethoxyphenyl)ethylamino]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[2-(3,4-diethoxyphenyl)ethylamino]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide is CCOc1ccc(CCN/C=C(/C#N)C(=O)Nc2ccccc2C(F)(F)F)cc1OCC.
What is the InChIKey of (Z)-2-cyano-3-[2-(3,4-diethoxyphenyl)ethylamino]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is OONGXAAKBBMUKZ-ICFOKQHNSA-N. The full InChI is InChI=1S/C23H24F3N3O3/c1-3-31-20-10-9-16(13-21(20)32-4-2)11-12-28-15-17(14-27)22(30)29-19-8-6-5-7-18(19)23(24,25)26/h5-10,13,15,28H,3-4,11-12H2,1-2H3,(H,29,30)/b17-15-.
What are the key properties of (Z)-2-cyano-3-[2-(3,4-diethoxyphenyl)ethylamino]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide?
(Z)-2-cyano-3-[2-(3,4-diethoxyphenyl)ethylamino]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 447.46 g/mol, XLogP of 4.68, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[2-(3,4-diethoxyphenyl)ethylamino]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 108822996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).