1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[3-[4-cyano-2-fluoro-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide

2.1.2 InChI

InChI=1S/C21H15F5N4O2S/c1-20(2)18(32)29(14-7-4-10(9-27)15(16(14)23)21(24,25)26)19(33)30(20)11-5-6-12(13(22)8-11)17(31)28-3/h4-8H,1-3H3,(H,28,31)

2.1.3 InChI Key

CGRMNGGGSWLDDC-UHFFFAOYSA-N

2.1.4 Canonical SMILES

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

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Pyrilutamide

2. Schembl1444126

3. Ex-a5504

4. Hy-145451

5. Cs-0374724

6. 1272719-00-2

7. 4-[3-[4-cyano-2-fluoro-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-n-methylbenzamide

2.3 Create Date

2011-03-28

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₁₅F₅N₄O₂S
Molecular Weight	482.4 g/mol
XLogP3	3.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	3
Exact Mass	482.08358772 g/mol
Monoisotopic Mass	482.08358772 g/mol
Topological Polar Surface Area	109 Å²
Heavy Atom Count	33
Formal Charge	0
Complexity	873
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

Pyrilutamide