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Chemical structure of Enzalutamide carboxylic acid

GC60808

Enzalutamide carboxylic acid

Also known as 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzoic acid

Enzalutamide carboxylic acid (MDV3100 carboxylic acid) is an inactive metabolite of Enzalutamide (MDV3100)· Enzalutamide is an androgen receptor (AR) antagonist

ChemicalCAS1242137-15-0MW451.39FormulaC20H13F4N3O3S
CAS number
1242137-15-0
Molecular weight
451.39
Formula
C20H13F4N3O3S
InChIKey
MECDPCCFIDQBBP-UHFFFAOYSA-N
Catalogue number
GC60808
Brand
GLPBIO
Computed properties PubChem CID 46898522 · XLogP 3.9 · TPSA 117 Ų · H-bond donors 1
XLogP
3.9
TPSA
117 Ų
H-bond donors
1
H-bond acceptors
9
Rotatable bonds
3
Heavy atoms
31

SMILES CC1(C(=O)N(C(=S)N1C2=CC(=C(C=C2)C(=O)O)F)C3=CC(=C(C=C3)C#N)C(F)(F)F)C

Computed descriptors from PubChem (CID 46898522), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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