2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

C20H17F3N2O5 — CID 67839956

IUPAC2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(C(O)=C(C#N)C(=O)Nc2ccc(C(F)(F)F)cc2)cc(OC)c1OC
InChIInChI=1S/C20H17F3N2O5/c1-28-15-8-11(9-16(29-2)18(15)30-3)17(26)14(10-24)19(27)25-13-6-4-12(5-7-13)20(21,22)23/h4-9,26H,1-3H3,(H,25,27)
InChIKeyXCPKZIXXYWVHNN-UHFFFAOYSA-N
MW422.36 g/mol
LogP4.16
Rot. Bonds6

About 2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (PubChem CID 67839956) has the molecular formula C20H17F3N2O5 and a molecular weight of 422.36 g/mol. Its IUPAC name is 2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
PubChem CID67839956
Molecular FormulaC20H17F3N2O5
Molecular Weight422.36 g/mol
Exact Mass422.11
IUPAC Name2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(C(O)=C(C#N)C(=O)Nc2ccc(C(F)(F)F)cc2)cc(OC)c1OC
InChIInChI=1S/C20H17F3N2O5/c1-28-15-8-11(9-16(29-2)18(15)30-3)17(26)14(10-24)19(27)25-13-6-4-12(5-7-13)20(21,22)23/h4-9,26H,1-3H3,(H,25,27)
InChIKeyXCPKZIXXYWVHNN-UHFFFAOYSA-N
XLogP4.16
TPSA100.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.36
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-2-cyano-3-hydroxy-N,3-bis[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 54689640
(Z)-2-cyano-3-(3,5-dichlorophenyl)-3-hydroxy-N-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 54735328
(Z)-N-(4-chlorophenyl)-2-cyano-3-hydroxy-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 54727447
(Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]but-2-enamide
CID 54684141
(Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]but-2-enamide;ethane
CID 143933354
(Z)-N-(4-tert-butylphenyl)-2-cyano-3-hydroxy-3-(2-methoxyphenyl)prop-2-enamide
CID 110186748
(Z)-2-cyano-3-hydroxy-5-methoxy-N-[4-(trifluoromethyl)phenyl]pent-2-enamide
CID 67840614
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3,4,5-trimethoxybenzoate
CID 8013526
3,4,5-trimethoxy-N-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]benzamide
CID 26682580
(Z)-N-[4-(4-chlorophenyl)sulfanylphenyl]-2-cyano-3-hydroxy-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 54727459
1-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)thiourea
CID 17312818
3,4,5-trimethoxy-N-[(2S)-3-methyl-1-oxo-1-[4-(trifluoromethyl)anilino]butan-2-yl]benzamide
CID 41307358

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The IUPAC name of 2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (CID 67839956) is 2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for 2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The canonical SMILES for 2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is COc1cc(C(O)=C(C#N)C(=O)Nc2ccc(C(F)(F)F)cc2)cc(OC)c1OC.
What is the InChIKey of 2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The InChIKey is XCPKZIXXYWVHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2O5/c1-28-15-8-11(9-16(29-2)18(15)30-3)17(26)14(10-24)19(27)25-13-6-4-12(5-7-13)20(21,22)23/h4-9,26H,1-3H3,(H,25,27).
What are the key properties of 2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide has a molecular weight of 422.36 g/mol, XLogP of 4.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 67839956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).