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

C26H22F3N5O2S — CID 118182472

IUPAC4-[4,4-dimethyl-5-oxo-3-[3-[(5-pyridin-4-yl-2-pyridinyl)oxy]propyl]-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1CCCOc1ccc(-c2ccncc2)cn1
InChIInChI=1S/C26H22F3N5O2S/c1-25(2)23(35)34(20-6-4-18(15-30)21(14-20)26(27,28)29)24(37)33(25)12-3-13-36-22-7-5-19(16-32-22)17-8-10-31-11-9-17/h4-11,14,16H,3,12-13H2,1-2H3
InChIKeyZUWLVCAODJTOSZ-UHFFFAOYSA-N
MW525.56 g/mol
LogP5.22
Rot. Bonds7

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

4-[4,4-dimethyl-5-oxo-3-[3-[(5-pyridin-4-yl-2-pyridinyl)oxy]propyl]-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 118182472) has the molecular formula C26H22F3N5O2S and a molecular weight of 525.56 g/mol. Its IUPAC name is 4-[4,4-dimethyl-5-oxo-3-[3-[(5-pyridin-4-yl-2-pyridinyl)oxy]propyl]-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[4,4-dimethyl-5-oxo-3-[3-[(5-pyridin-4-yl-2-pyridinyl)oxy]propyl]-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID118182472
Molecular FormulaC26H22F3N5O2S
Molecular Weight525.56 g/mol
Exact Mass525.14
IUPAC Name4-[4,4-dimethyl-5-oxo-3-[3-[(5-pyridin-4-yl-2-pyridinyl)oxy]propyl]-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1CCCOc1ccc(-c2ccncc2)cn1
InChIInChI=1S/C26H22F3N5O2S/c1-25(2)23(35)34(20-6-4-18(15-30)21(14-20)26(27,28)29)24(37)33(25)12-3-13-36-22-7-5-19(16-32-22)17-8-10-31-11-9-17/h4-11,14,16H,3,12-13H2,1-2H3
InChIKeyZUWLVCAODJTOSZ-UHFFFAOYSA-N
XLogP5.22
TPSA82.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.56
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[(5-pyridin-4-yl-2-pyridinyl)oxy]propyl]-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[4,4-dimethyl-5-oxo-3-[3-[(5-pyridin-4-yl-2-pyridinyl)oxy]propyl]-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 118182472) is 4-[4,4-dimethyl-5-oxo-3-[3-[(5-pyridin-4-yl-2-pyridinyl)oxy]propyl]-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[4,4-dimethyl-5-oxo-3-[3-[(5-pyridin-4-yl-2-pyridinyl)oxy]propyl]-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[4,4-dimethyl-5-oxo-3-[3-[(5-pyridin-4-yl-2-pyridinyl)oxy]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)N1CCCOc1ccc(-c2ccncc2)cn1.
What is the InChIKey of 4-[4,4-dimethyl-5-oxo-3-[3-[(5-pyridin-4-yl-2-pyridinyl)oxy]propyl]-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is ZUWLVCAODJTOSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N5O2S/c1-25(2)23(35)34(20-6-4-18(15-30)21(14-20)26(27,28)29)24(37)33(25)12-3-13-36-22-7-5-19(16-32-22)17-8-10-31-11-9-17/h4-11,14,16H,3,12-13H2,1-2H3.
What are the key properties of 4-[4,4-dimethyl-5-oxo-3-[3-[(5-pyridin-4-yl-2-pyridinyl)oxy]propyl]-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
4-[4,4-dimethyl-5-oxo-3-[3-[(5-pyridin-4-yl-2-pyridinyl)oxy]propyl]-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 525.56 g/mol, XLogP of 5.22, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,4-dimethyl-5-oxo-3-[3-[(5-pyridin-4-yl-2-pyridinyl)oxy]propyl]-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 118182472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).