4-[3-[[6-(2-hydroxy-2-methylpropoxy)-3-pyridinyl]methyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

C23H23F3N4O3S — CID 51030374

IUPAC4-[3-[[6-(2-hydroxy-2-methylpropoxy)-3-pyridinyl]methyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC(C)(O)COc1ccc(CN2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)cn1
InChIInChI=1S/C23H23F3N4O3S/c1-21(2,32)13-33-18-8-5-14(11-28-18)12-29-20(34)30(19(31)22(29,3)4)16-7-6-15(10-27)17(9-16)23(24,25)26/h5-9,11,32H,12-13H2,1-4H3
InChIKeyWVDXRFHMLCQHHK-UHFFFAOYSA-N
MW492.52 g/mol
LogP4.03
Rot. Bonds6

About 4-[3-[[6-(2-hydroxy-2-methylpropoxy)-3-pyridinyl]methyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[3-[[6-(2-hydroxy-2-methylpropoxy)-3-pyridinyl]methyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 51030374) has the molecular formula C23H23F3N4O3S and a molecular weight of 492.52 g/mol. Its IUPAC name is 4-[3-[[6-(2-hydroxy-2-methylpropoxy)-3-pyridinyl]methyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[3-[[6-(2-hydroxy-2-methylpropoxy)-3-pyridinyl]methyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID51030374
Molecular FormulaC23H23F3N4O3S
Molecular Weight492.52 g/mol
Exact Mass492.14
IUPAC Name4-[3-[[6-(2-hydroxy-2-methylpropoxy)-3-pyridinyl]methyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC(C)(O)COc1ccc(CN2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)cn1
InChIInChI=1S/C23H23F3N4O3S/c1-21(2,32)13-33-18-8-5-14(11-28-18)12-29-20(34)30(19(31)22(29,3)4)16-7-6-15(10-27)17(9-16)23(24,25)26/h5-9,11,32H,12-13H2,1-4H3
InChIKeyWVDXRFHMLCQHHK-UHFFFAOYSA-N
XLogP4.03
TPSA89.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.52
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[6-(2-hydroxy-2-methylpropoxy)-3-pyridinyl]methyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[3-[[6-(2-hydroxy-2-methylpropoxy)-3-pyridinyl]methyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 51030374) is 4-[3-[[6-(2-hydroxy-2-methylpropoxy)-3-pyridinyl]methyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[3-[[6-(2-hydroxy-2-methylpropoxy)-3-pyridinyl]methyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[3-[[6-(2-hydroxy-2-methylpropoxy)-3-pyridinyl]methyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is CC(C)(O)COc1ccc(CN2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)cn1.
What is the InChIKey of 4-[3-[[6-(2-hydroxy-2-methylpropoxy)-3-pyridinyl]methyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is WVDXRFHMLCQHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O3S/c1-21(2,32)13-33-18-8-5-14(11-28-18)12-29-20(34)30(19(31)22(29,3)4)16-7-6-15(10-27)17(9-16)23(24,25)26/h5-9,11,32H,12-13H2,1-4H3.
What are the key properties of 4-[3-[[6-(2-hydroxy-2-methylpropoxy)-3-pyridinyl]methyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
4-[3-[[6-(2-hydroxy-2-methylpropoxy)-3-pyridinyl]methyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 492.52 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[6-(2-hydroxy-2-methylpropoxy)-3-pyridinyl]methyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 51030374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).