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

C26H22F2N4O2S — CID 118182318

IUPAC2-fluoro-4-[3-[3-(3-fluoro-4-pyridin-4-ylphenoxy)propyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile
SMILESCC1(C)C(=O)N(c2ccc(C#N)c(F)c2)C(=S)N1CCCOc1ccc(-c2ccncc2)c(F)c1
InChIInChI=1S/C26H22F2N4O2S/c1-26(2)24(33)32(19-5-4-18(16-29)22(27)14-19)25(35)31(26)12-3-13-34-20-6-7-21(23(28)15-20)17-8-10-30-11-9-17/h4-11,14-15H,3,12-13H2,1-2H3
InChIKeyFEBSNSQMBQEALH-UHFFFAOYSA-N
MW492.55 g/mol
LogP5.08
Rot. Bonds7

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

2-fluoro-4-[3-[3-(3-fluoro-4-pyridin-4-ylphenoxy)propyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile (PubChem CID 118182318) has the molecular formula C26H22F2N4O2S and a molecular weight of 492.55 g/mol. Its IUPAC name is 2-fluoro-4-[3-[3-(3-fluoro-4-pyridin-4-ylphenoxy)propyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[3-[3-(3-fluoro-4-pyridin-4-ylphenoxy)propyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile
PubChem CID118182318
Molecular FormulaC26H22F2N4O2S
Molecular Weight492.55 g/mol
Exact Mass492.14
IUPAC Name2-fluoro-4-[3-[3-(3-fluoro-4-pyridin-4-ylphenoxy)propyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile
SMILESCC1(C)C(=O)N(c2ccc(C#N)c(F)c2)C(=S)N1CCCOc1ccc(-c2ccncc2)c(F)c1
InChIInChI=1S/C26H22F2N4O2S/c1-26(2)24(33)32(19-5-4-18(16-29)22(27)14-19)25(35)31(26)12-3-13-34-20-6-7-21(23(28)15-20)17-8-10-30-11-9-17/h4-11,14-15H,3,12-13H2,1-2H3
InChIKeyFEBSNSQMBQEALH-UHFFFAOYSA-N
XLogP5.08
TPSA69.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.55
LogP ≤ 55.08
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 2-fluoro-4-[3-[3-(3-fluoro-4-pyridin-4-ylphenoxy)propyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile?
The IUPAC name of 2-fluoro-4-[3-[3-(3-fluoro-4-pyridin-4-ylphenoxy)propyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile (CID 118182318) is 2-fluoro-4-[3-[3-(3-fluoro-4-pyridin-4-ylphenoxy)propyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[3-[3-(3-fluoro-4-pyridin-4-ylphenoxy)propyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[3-[3-(3-fluoro-4-pyridin-4-ylphenoxy)propyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile is CC1(C)C(=O)N(c2ccc(C#N)c(F)c2)C(=S)N1CCCOc1ccc(-c2ccncc2)c(F)c1.
What is the InChIKey of 2-fluoro-4-[3-[3-(3-fluoro-4-pyridin-4-ylphenoxy)propyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile?
The InChIKey is FEBSNSQMBQEALH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2N4O2S/c1-26(2)24(33)32(19-5-4-18(16-29)22(27)14-19)25(35)31(26)12-3-13-34-20-6-7-21(23(28)15-20)17-8-10-30-11-9-17/h4-11,14-15H,3,12-13H2,1-2H3.
What are the key properties of 2-fluoro-4-[3-[3-(3-fluoro-4-pyridin-4-ylphenoxy)propyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile?
2-fluoro-4-[3-[3-(3-fluoro-4-pyridin-4-ylphenoxy)propyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile has a molecular weight of 492.55 g/mol, XLogP of 5.08, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[3-[3-(3-fluoro-4-pyridin-4-ylphenoxy)propyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile is sourced from PubChem (CID 118182318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).