Molecular Identity
Bicalutamide
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methylpropanamide
PubChem CID: 2375
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)sulfonyl]-2-hydroxy-2-methylpropanamide is a member of the class of (trifluoromethyl)benzenes that is 4-amino-2-(trifluoromethyl)benzonitrile in which one of the amino hydrogens is substituted by a 3-[(4-fluorophenyl)sulfonyl]-2-hydroxy-2-methylpropanoyl group. It is a nitrile, a tertiary alcohol, a monocarboxylic acid amide, a sulfone, a member of (trifluoromethyl)benzenes and a member of monofluorobenzenes.
2D Structure
Properties
C18H14F4N2O4S
Molecular Formula
430.40
Molecular Weight
g/mol
430.0610
Exact Mass
Da
2.3
XLogP
Drug-like (Lipinski: < 5)
116
TPSA
Good oral absorption (< 140 A²)
2
H-Bond Donors
9
H-Bond Acceptors
750
Complexity
SMILES
Canonical SMILES
SMILES: CC(CS(=O)(=O)C1=CC=C(C=C1)F)(C(=O)NC2=CC(=C(C=C2)C#N)C(F)(F)F)OIsomeric SMILES
SMILES: CC(CS(=O)(=O)C1=CC=C(C=C1)F)(C(=O)NC2=CC(=C(C=C2)C#N)C(F)(F)F)OSynonyms(20)
bicalutamide90357-06-5CasodexCosudexCalutideKalumidICI 176334ICI-176334N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methylpropanamidebicalutamidaDTXSID2022678ICI 176,334A0Z3NAU9DPNSC-759816ICI176,334-1
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to Bicalutamide
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