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

C28H22F4N4O2S — CID 153151938

IUPACN-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NCc1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)cc1F
InChIInChI=1S/C28H22F4N4O2S/c1-16-6-4-5-7-21(16)24(37)34-15-18-9-11-20(13-23(18)29)36-26(39)35(25(38)27(36,2)3)19-10-8-17(14-33)22(12-19)28(30,31)32/h4-13H,15H2,1-3H3,(H,34,37)
InChIKeyWAQQJSUJOSBOSF-UHFFFAOYSA-N
MW554.57 g/mol
LogP5.87
Rot. Bonds5

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

N-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]-2-methylbenzamide (PubChem CID 153151938) has the molecular formula C28H22F4N4O2S and a molecular weight of 554.57 g/mol. Its IUPAC name is N-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]-2-methylbenzamide
PubChem CID153151938
Molecular FormulaC28H22F4N4O2S
Molecular Weight554.57 g/mol
Exact Mass554.14
IUPAC NameN-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NCc1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)cc1F
InChIInChI=1S/C28H22F4N4O2S/c1-16-6-4-5-7-21(16)24(37)34-15-18-9-11-20(13-23(18)29)36-26(39)35(25(38)27(36,2)3)19-10-8-17(14-33)22(12-19)28(30,31)32/h4-13H,15H2,1-3H3,(H,34,37)
InChIKeyWAQQJSUJOSBOSF-UHFFFAOYSA-N
XLogP5.87
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.57
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]-2-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]-2-methylbenzamide?
The IUPAC name of N-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]-2-methylbenzamide (CID 153151938) is N-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]-2-methylbenzamide.
What is the SMILES notation for N-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]-2-methylbenzamide?
The canonical SMILES for N-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]-2-methylbenzamide is Cc1ccccc1C(=O)NCc1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)cc1F.
What is the InChIKey of N-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]-2-methylbenzamide?
The InChIKey is WAQQJSUJOSBOSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F4N4O2S/c1-16-6-4-5-7-21(16)24(37)34-15-18-9-11-20(13-23(18)29)36-26(39)35(25(38)27(36,2)3)19-10-8-17(14-33)22(12-19)28(30,31)32/h4-13H,15H2,1-3H3,(H,34,37).
What are the key properties of N-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]-2-methylbenzamide?
N-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]-2-methylbenzamide has a molecular weight of 554.57 g/mol, XLogP of 5.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]-2-methylbenzamide is sourced from PubChem (CID 153151938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).