2-Cyano-3-(3,4-dihydroxyphenyl)-N-{[3-(trifluoromethyl)phenyl]methyl}prop-2-enamide
Basic information
- CAS
581797-29-7- Standard SMILES
N#CC(=Cc1ccc(O)c(O)c1)C(=O)NCc1cccc(C(F)(F)F)c1- InChIKey
CBZPIGMULPRVPO-UHFFFAOYSA-N- Molecular formula
- C18H13F3N2O3
- Average molar mass
- 362.3 g/mol
- Monoisotopic mass
- 362.08782677
Names & identifiers
- Preferred name
- 2-Cyano-3-(3,4-dihydroxyphenyl)-N-{[3-(trifluoromethyl)phenyl]methyl}prop-2-enamide
- IUPAC
- 2-cyano-3-(3,4-dihydroxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]prop-2-enamide
- English name
- AG 490, m-CF3
- Molecular formula
- C18H13F3N2O3
- Molecular weight
- 362.3
Names & synonyms
581797-29-72-Cyano-3-(3,4-dihydroxyphenyl)-N-{[3-(trifluoromethyl)phenyl]methyl}prop-2-enamide2-cyano-3-(3,4-dihydroxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]prop-2-enamideDTXSID70648014CBZPIGMULPRVPO-UHFFFAOYSA-NAG 490, m-CF3AG 490, m-CF3AG 490, m-CF - CAS 581797-29-7 - Calbiochem2-Propenamide, 2-cyano-3-(3,4-dihydroxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-
Database identifiers
- CAS
581797-29-7- PubChem CID
- 24906261
- DTXSID
DTXSID70648014
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 93.4 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 4
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 582
Physicochemical properties
- storage temp.
- -20 C · -20C
- solubility
- 0.5 mg/mLmethanol: · DMSO: 0.5mg/mLmethanol: soluble
- form
- Yellow solid
- color
- yellow
- InChI
- 1S/C18H13F3N2O3/c19-18(20,21)14-3-1-2-12(7-14)10-23-17(26)13(9-22)6-11-4-5-15(24)16(25)8-11/h1-8,24-25H,10H2,(H,23,26)
- InChIKey
- CBZPIGMULPRVPO-UHFFFAOYSA-N
- UNSPSC Code
- 12352200 · 12352200
- WGK Germany
- 1 · WGK 1
- Storage Class
- 11 · 11 - Combustible Solids
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- WGK 1
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Applications
UsesAG 490, m-CF3 is an apoptotic and antiproliferative compound.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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