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MDV 3100-d3

CAT: 0572-TRC-M199802-1MGSize: 1 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-M199802-1MGSize:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1443331-82-5
Synonyms
4-[3-[4-Cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-thioxo-1-imidazolidinyl]-2-fluoro-N-(methyl-d3)benzamide; Enzalutamide-d3
Hazard Statement
Harmful if swallowed.
Smiles
FC1=C(C(NC([2H])([2H])[2H])=O)C=CC(N(C(N2C3=CC=C(C#N)C(C(F)(F)F)=C3)=S)C(C)(C)C2=O)=C1
Molecular Formula
C21H13D3F4N4O2S
Molecular Weight
467.45
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Deutenzalutamide

Enzalutamide d3 is under investigation in clinical trial NCT03850795 (HC-1119 Versus Enzalutamide in Metastatic Castration-resistant Prostate Cancer (Mcrpc)).

CAS Number1443331-82-5
PubChem CID71580408
IUPAC Name4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-(trideuteriomethyl)benzamide
Molecular FormulaC21H16F4N4O2S
Molecular Weight467.5
XLogP3.6
Topological Polar Surface Area109
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count3
Heavy Atom Count32
Formal Charge0
Complexity839
SMILES
[2H]C([2H])([2H])NC(=O)C1=C(C=C(C=C1)N2C(=S)N(C(=O)C2(C)C)C3=CC(=C(C=C3)C#N)C(F)(F)F)F
InChI
InChI=1S/C21H16F4N4O2S/c1-20(2)18(31)28(12-5-4-11(10-26)15(8-12)21(23,24)25)19(32)29(20)13-6-7-14(16(22)9-13)17(30)27-3/h4-9H,1-3H3,(H,27,30)/i3D3
InChIKey
WXCXUHSOUPDCQV-HPRDVNIFSA-N
Chemical Structure
2D Structure
2D structure of Deutenzalutamide
CAS: 1443331-82-5
CID: 71580408
Formula: C21H16F4N4O2S
MW: 467.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight467.5
XLogP33.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count3
Exact Mass467.11183983
Monoisotopic Mass467.11183983
Topological Polar Surface Area109 Ų
Heavy Atom Count32
Formal Charge0
Complexity839
Isotope Atom Count3
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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