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

C28H25F3N4O2S — CID 118182399

IUPAC4-[4,4-dimethyl-5-oxo-3-[4-(4-pyridin-3-ylphenoxy)butyl]-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1CCCCOc1ccc(-c2cccnc2)cc1
InChIInChI=1S/C28H25F3N4O2S/c1-27(2)25(36)35(22-10-7-20(17-32)24(16-22)28(29,30)31)26(38)34(27)14-3-4-15-37-23-11-8-19(9-12-23)21-6-5-13-33-18-21/h5-13,16,18H,3-4,14-15H2,1-2H3
InChIKeyCLNZEDOADBNMOM-UHFFFAOYSA-N
MW538.60 g/mol
LogP6.21
Rot. Bonds8

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

4-[4,4-dimethyl-5-oxo-3-[4-(4-pyridin-3-ylphenoxy)butyl]-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 118182399) has the molecular formula C28H25F3N4O2S and a molecular weight of 538.60 g/mol. Its IUPAC name is 4-[4,4-dimethyl-5-oxo-3-[4-(4-pyridin-3-ylphenoxy)butyl]-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[4,4-dimethyl-5-oxo-3-[4-(4-pyridin-3-ylphenoxy)butyl]-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID118182399
Molecular FormulaC28H25F3N4O2S
Molecular Weight538.60 g/mol
Exact Mass538.17
IUPAC Name4-[4,4-dimethyl-5-oxo-3-[4-(4-pyridin-3-ylphenoxy)butyl]-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1CCCCOc1ccc(-c2cccnc2)cc1
InChIInChI=1S/C28H25F3N4O2S/c1-27(2)25(36)35(22-10-7-20(17-32)24(16-22)28(29,30)31)26(38)34(27)14-3-4-15-37-23-11-8-19(9-12-23)21-6-5-13-33-18-21/h5-13,16,18H,3-4,14-15H2,1-2H3
InChIKeyCLNZEDOADBNMOM-UHFFFAOYSA-N
XLogP6.21
TPSA69.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.60
LogP ≤ 56.21
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-[4-(4-pyridin-3-ylphenoxy)butyl]-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[4,4-dimethyl-5-oxo-3-[4-(4-pyridin-3-ylphenoxy)butyl]-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 118182399) is 4-[4,4-dimethyl-5-oxo-3-[4-(4-pyridin-3-ylphenoxy)butyl]-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[4,4-dimethyl-5-oxo-3-[4-(4-pyridin-3-ylphenoxy)butyl]-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[4,4-dimethyl-5-oxo-3-[4-(4-pyridin-3-ylphenoxy)butyl]-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1CCCCOc1ccc(-c2cccnc2)cc1.
What is the InChIKey of 4-[4,4-dimethyl-5-oxo-3-[4-(4-pyridin-3-ylphenoxy)butyl]-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is CLNZEDOADBNMOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N4O2S/c1-27(2)25(36)35(22-10-7-20(17-32)24(16-22)28(29,30)31)26(38)34(27)14-3-4-15-37-23-11-8-19(9-12-23)21-6-5-13-33-18-21/h5-13,16,18H,3-4,14-15H2,1-2H3.
What are the key properties of 4-[4,4-dimethyl-5-oxo-3-[4-(4-pyridin-3-ylphenoxy)butyl]-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
4-[4,4-dimethyl-5-oxo-3-[4-(4-pyridin-3-ylphenoxy)butyl]-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 538.60 g/mol, XLogP of 6.21, 8 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-[4-(4-pyridin-3-ylphenoxy)butyl]-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 118182399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).