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XY018

CAT: 0931-T24213-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T24213-02Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1873358-87-2
Target
ROR
Related Pathways
Metabolism
Purity
0.9996
Bioactivity
XY018 is an orally available, selective and highly effective ROR-γ antagonist with antitumor activity, inhibits ROR-γ activity, inhibits tumor cell growth, and can be used to study drug-resistant prostate cancer.
Smiles
O=C(CC1=C([N+]([O-])=O)C=CC=C1)NC2=CC=C(C3=CC=C(C(C(F)(F)F)(C(F)(F)F)O)C=C3F)C=C2
Molecular Formula
C23H15F7N2O4
Molecular Weight
516.37
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

N-[2'-Fluoro-4'-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl][1,1'biphenyl]-4-yl]-2-nitrobenzeneacetamide
CAS Number1873358-87-2
PubChem CID130248006
IUPAC NameN-[4-[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]-2-(2-nitrophenyl)acetamide
Molecular FormulaC23H15F7N2O4
Molecular Weight516.4
XLogP5.4
Topological Polar Surface Area95.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count11
Rotatable Bond Count5
Heavy Atom Count36
Formal Charge0
Complexity764
SMILES
C1=CC=C(C(=C1)CC(=O)NC2=CC=C(C=C2)C3=C(C=C(C=C3)C(C(F)(F)F)(C(F)(F)F)O)F)[N+](=O)[O-]
InChI
InChI=1S/C23H15F7N2O4/c24-18-12-15(21(34,22(25,26)27)23(28,29)30)7-10-17(18)13-5-8-16(9-6-13)31-20(33)11-14-3-1-2-4-19(14)32(35)36/h1-10,12,34H,11H2,(H,31,33)
InChIKey
MNVXADPCMINSEC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-[2'-Fluoro-4'-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl][1,1'biphenyl]-4-yl]-2-nitrobenzeneacetamide
CAS: 1873358-87-2
CID: 130248006
Formula: C23H15F7N2O4
MW: 516.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight516.4
XLogP35.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count11
Rotatable Bond Count5
Exact Mass516.09200410
Monoisotopic Mass516.09200410
Topological Polar Surface Area95.2 Ų
Heavy Atom Count36
Formal Charge0
Complexity764
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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