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

C20H14F4N4O2S — CID 89541678

IUPAC4-[(5R)-3-[4-cyano-3-(trifluoromethyl)phenyl]-5-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide
SMILESC[C@@H]1C(=O)N(C(=S)N1C2=CC(=C(C=C2)C(=O)NC)F)C3=CC(=C(C=C3)C#N)C(F)(F)F
InChIInChI=1S/C20H14F4N4O2S/c1-10-18(30)28(12-4-3-11(9-25)15(7-12)20(22,23)24)19(31)27(10)13-5-6-14(16(21)8-13)17(29)26-2/h3-8,10H,1-2H3,(H,26,29)/t10-/m1/s1
InChIKeySBAJQPWGSQXOSA-SNVBAGLBSA-N
MW450.40 g/mol
LogP3.40
Rot. Bonds3

About 4-[(5R)-3-[4-cyano-3-(trifluoromethyl)phenyl]-5-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide

4-[(5R)-3-[4-cyano-3-(trifluoromethyl)phenyl]-5-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide (PubChem CID 89541678) has the molecular formula C20H14F4N4O2S and a molecular weight of 450.40 g/mol. Its IUPAC name is 4-[(5R)-3-[4-cyano-3-(trifluoromethyl)phenyl]-5-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide.

Molecular Properties

Compound Name4-[(5R)-3-[4-cyano-3-(trifluoromethyl)phenyl]-5-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide
PubChem CID89541678
Molecular FormulaC20H14F4N4O2S
Molecular Weight450.40 g/mol
Exact Mass450.08
IUPAC Name4-[(5R)-3-[4-cyano-3-(trifluoromethyl)phenyl]-5-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide
SMILESC[C@@H]1C(=O)N(C(=S)N1C2=CC(=C(C=C2)C(=O)NC)F)C3=CC(=C(C=C3)C#N)C(F)(F)F
InChIInChI=1S/C20H14F4N4O2S/c1-10-18(30)28(12-4-3-11(9-25)15(7-12)20(22,23)24)19(31)27(10)13-5-6-14(16(21)8-13)17(29)26-2/h3-8,10H,1-2H3,(H,26,29)/t10-/m1/s1
InChIKeySBAJQPWGSQXOSA-SNVBAGLBSA-N
XLogP3.40
TPSA109.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity798

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.40
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

Enzalutamide
CID 15951529
4-[(R)-3-[4-Cyano-3-(trifluoromethyl)phenyl]-4-oxo-2-thioxo-7-oxa-1,3-diazaspiro[4.4]non-1-yl]-2-fluoro-N-methylbenzamide
CID 77461273
N-Desmethylenzalutamide
CID 70678916
Deutenzalutamide
CID 71580408
Defluoro enzalutamide
CID 15951527
4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-methylbenzamide
CID 11957756
N-methyl-4-{4-[7-(4-Cyano-3-trifluoromethylphenyl)-8-oxo-6-thioxo-5,7-diaza-spiro[3.4]oct-5-yl]phenyl}butanamide
CID 15951524
4-[5-(4-Formylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile
CID 15951911
(E)-3-[4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]prop-2-enamide
CID 15952994
N-methyl-4-[5-methyl-5-(methoxymethyl)-4-oxo-2-thioxo-3-[3-(trifluoromethyl)-4-cyanophenyl]imidazolidin-1-yl]-2-fluorobenzamide
CID 56649280
N-methyl-4-[5-(hydroxymethyl)-5-methyl-4-oxo-2-thioxo-3-[3-(trifluoromethyl)-4-cyanophenyl]imidazolidin-1-yl]-2-fluorobenzamide
CID 86697032
4-{3-[4-Cyano-3-(trifluoromethyl)phenyl]-5-methyl-4-oxo-2-thioxo-1-imidazolidinyl}-2-fluoro-N~1~-methylbenzamide
CID 89541680

Frequently Asked Questions

What is the IUPAC name of 4-[(5R)-3-[4-cyano-3-(trifluoromethyl)phenyl]-5-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide?
The IUPAC name of 4-[(5R)-3-[4-cyano-3-(trifluoromethyl)phenyl]-5-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide (CID 89541678) is 4-[(5R)-3-[4-cyano-3-(trifluoromethyl)phenyl]-5-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide.
What is the SMILES notation for 4-[(5R)-3-[4-cyano-3-(trifluoromethyl)phenyl]-5-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide?
The canonical SMILES for 4-[(5R)-3-[4-cyano-3-(trifluoromethyl)phenyl]-5-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide is C[C@@H]1C(=O)N(C(=S)N1C2=CC(=C(C=C2)C(=O)NC)F)C3=CC(=C(C=C3)C#N)C(F)(F)F.
What is the InChIKey of 4-[(5R)-3-[4-cyano-3-(trifluoromethyl)phenyl]-5-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide?
The InChIKey is SBAJQPWGSQXOSA-SNVBAGLBSA-N. The full InChI is InChI=1S/C20H14F4N4O2S/c1-10-18(30)28(12-4-3-11(9-25)15(7-12)20(22,23)24)19(31)27(10)13-5-6-14(16(21)8-13)17(29)26-2/h3-8,10H,1-2H3,(H,26,29)/t10-/m1/s1.
What are the key properties of 4-[(5R)-3-[4-cyano-3-(trifluoromethyl)phenyl]-5-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide?
4-[(5R)-3-[4-cyano-3-(trifluoromethyl)phenyl]-5-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide has a molecular weight of 450.40 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5R)-3-[4-cyano-3-(trifluoromethyl)phenyl]-5-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide is sourced from PubChem (CID 89541678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).