Way-204688
Basic information
- CAS
796854-35-8- Standard SMILES
COc1ccccc1[C@H](c1cccc2ccccc12)[C@@](C)(C#N)C(=O)N1CCC(c2cccc(C(F)(F)F)c2)CC1- InChIKey
JZPONCMNBSEYQW-CQTOTRCISA-N- Molecular formula
- C34H31F3N2O2
- Average molar mass
- 556.6 g/mol
- Monoisotopic mass
- 556.23376272
Names & identifiers
- Preferred name
- Way-204688
- IUPAC
- (2S)-2-[(S)-(2-methoxyphenyl)-naphthalen-1-ylmethyl]-2-methyl-3-oxo-3-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]propanenitrile
- English name
- WAY-204688
- Molecular formula
- C34H31F3N2O2
- Molecular weight
- 556.63
Names & synonyms
WAY-204688796854-35-8QT9VF4MW6USIM688WAY204688(2R)-2-((S)-(2-Methoxyphenyl)-(1-naphthyl)methyl)-2-methyl-3-oxo-3-(4-(3-(trifluoromethyl)phenyl)-1-piperidyl)propanenitrilePiperidine, 1-((2S,3S)-2-cyano-3-(2-methoxyphenyl)-2-methyl-3-(1-naphthalenyl)-1-oxopropyl)-4-(3-(trifluoromethyl)phenyl)-RefChem:194785UNII-QT9VF4MW6UCHEMBL238890(2S,3S)-3-(2-methoxyphenyl)-2-methyl-3-(1-naphthyl)-2-({4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}carbonyl)propanenitrileHY-19498
Show more names
SIM-6881-Piperidinepropanenitrile, α-[(S)-(2-methoxyphenyl)-1-naphthalenylmethyl]-α-methyl-β-oxo-4-[3-(trifluoromethyl)phenyl]-, (αS)-
(2S)-2-[(S)-(2-methoxyphenyl)-naphthalen-1-ylmethyl]-2-methyl-3-oxo-3-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]propanenitrile(2S,3S)-3-(2-methoxyphenyl)-2-methyl-3-(naphthalen-1-yl)-2-(4-(3-(trifluoromethyl)phenyl)piperidine-1-carbonyl)propanenitrileorb1307609SCHEMBL4661495SCHEMBL29581004C34H31F3N2O2DTXSID701336370EX-A6473
Database identifiers
- CAS
796854-35-8- PubChem CID
- 9829162
- DTXSID
DTXSID701336370- ChEMBL
CHEMBL238890- UNII
- QT9VF4MW6U
Properties
Computed structural properties
- XLogP
- 7.8
- Topological polar surface area
- 53.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 41
- Formal charge
- 0
- Complexity
- 938
Physicochemical properties
- Boiling point
- 708.7 · 708.7±60.0 °C(Predicted)
- Density
- 1.231 · 1.231±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · Store at -20°C
- solubility
- Soluble in DMSO
- form
- Solid
- pka
- -1.66 · -1.66±0.40(Predicted)
- color
- White to off-white
- FDA UNII
- 9 VF4MW6U · QT9VF4MW6U
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319
- Precautionary statements
- 501 · P501-P270-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330
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
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319
- Precautionary statements
- P501-P270-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330
Chemistry & industry
Applications
UsesWAY-204688 is an estrogen receptor (ER-α) selective, orally active inhibitor of NF-κB transcriptional activity with an IC50 of 122±30 nM for NF-κB-luciferase (NF-κB-luc) in HAECT-1 cells.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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