4-[4,4-dimethyl-5-oxo-3-[3-(3-pyridin-4-ylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

C27H23F3N4O2S — CID 118182396

IUPAC4-[4,4-dimethyl-5-oxo-3-[3-(3-pyridin-4-ylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1CCCOc1cccc(-c2ccncc2)c1
InChIInChI=1S/C27H23F3N4O2S/c1-26(2)24(35)34(21-8-7-20(17-31)23(16-21)27(28,29)30)25(37)33(26)13-4-14-36-22-6-3-5-19(15-22)18-9-11-32-12-10-18/h3,5-12,15-16H,4,13-14H2,1-2H3
InChIKeyCSVDWMSCAQWMCZ-UHFFFAOYSA-N
MW524.57 g/mol
LogP5.82
Rot. Bonds7

About 4-[4,4-dimethyl-5-oxo-3-[3-(3-pyridin-4-ylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[4,4-dimethyl-5-oxo-3-[3-(3-pyridin-4-ylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 118182396) has the molecular formula C27H23F3N4O2S and a molecular weight of 524.57 g/mol. Its IUPAC name is 4-[4,4-dimethyl-5-oxo-3-[3-(3-pyridin-4-ylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[4,4-dimethyl-5-oxo-3-[3-(3-pyridin-4-ylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID118182396
Molecular FormulaC27H23F3N4O2S
Molecular Weight524.57 g/mol
Exact Mass524.15
IUPAC Name4-[4,4-dimethyl-5-oxo-3-[3-(3-pyridin-4-ylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1CCCOc1cccc(-c2ccncc2)c1
InChIInChI=1S/C27H23F3N4O2S/c1-26(2)24(35)34(21-8-7-20(17-31)23(16-21)27(28,29)30)25(37)33(26)13-4-14-36-22-6-3-5-19(15-22)18-9-11-32-12-10-18/h3,5-12,15-16H,4,13-14H2,1-2H3
InChIKeyCSVDWMSCAQWMCZ-UHFFFAOYSA-N
XLogP5.82
TPSA69.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.57
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4,4-dimethyl-5-oxo-3-[3-(3-pyridin-4-ylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[4,4-dimethyl-5-oxo-3-[3-(3-pyridin-4-ylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 118182396) is 4-[4,4-dimethyl-5-oxo-3-[3-(3-pyridin-4-ylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[4,4-dimethyl-5-oxo-3-[3-(3-pyridin-4-ylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[4,4-dimethyl-5-oxo-3-[3-(3-pyridin-4-ylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1CCCOc1cccc(-c2ccncc2)c1.
What is the InChIKey of 4-[4,4-dimethyl-5-oxo-3-[3-(3-pyridin-4-ylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is CSVDWMSCAQWMCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N4O2S/c1-26(2)24(35)34(21-8-7-20(17-31)23(16-21)27(28,29)30)25(37)33(26)13-4-14-36-22-6-3-5-19(15-22)18-9-11-32-12-10-18/h3,5-12,15-16H,4,13-14H2,1-2H3.
What are the key properties of 4-[4,4-dimethyl-5-oxo-3-[3-(3-pyridin-4-ylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
4-[4,4-dimethyl-5-oxo-3-[3-(3-pyridin-4-ylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 524.57 g/mol, XLogP of 5.82, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,4-dimethyl-5-oxo-3-[3-(3-pyridin-4-ylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 118182396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).