4-[3-[4-[2-[2-[2-[2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

C40H39F3N6O9S — CID 118435260

IUPAC4-[3-[4-[2-[2-[2-[2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(OCCOCCOCCOCCNc2cccc3c2C(=O)N([C@H]2CCC(=O)NC2=O)C3=O)cc1
InChIInChI=1S/C40H39F3N6O9S/c1-39(2)37(54)47(26-7-6-24(23-44)29(22-26)40(41,42)43)38(59)49(39)25-8-10-27(11-9-25)58-21-20-57-19-18-56-17-16-55-15-14-45-30-5-3-4-28-33(30)36(53)48(35(28)52)31-12-13-32(50)46-34(31)51/h3-11,22,31,45H,12-21H2,1-2H3,(H,46,50,51)/t31-/m0/s1
InChIKeyQWSNTACYJVGHBP-HKBQPEDESA-N
MW836.85 g/mol
LogP4.44
Rot. Bonds17

About 4-[3-[4-[2-[2-[2-[2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[3-[4-[2-[2-[2-[2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 118435260) has the molecular formula C40H39F3N6O9S and a molecular weight of 836.85 g/mol. Its IUPAC name is 4-[3-[4-[2-[2-[2-[2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[3-[4-[2-[2-[2-[2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID118435260
Molecular FormulaC40H39F3N6O9S
Molecular Weight836.85 g/mol
Exact Mass836.25
IUPAC Name4-[3-[4-[2-[2-[2-[2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(OCCOCCOCCOCCNc2cccc3c2C(=O)N([C@H]2CCC(=O)NC2=O)C3=O)cc1
InChIInChI=1S/C40H39F3N6O9S/c1-39(2)37(54)47(26-7-6-24(23-44)29(22-26)40(41,42)43)38(59)49(39)25-8-10-27(11-9-25)58-21-20-57-19-18-56-17-16-55-15-14-45-30-5-3-4-28-33(30)36(53)48(35(28)52)31-12-13-32(50)46-34(31)51/h3-11,22,31,45H,12-21H2,1-2H3,(H,46,50,51)/t31-/m0/s1
InChIKeyQWSNTACYJVGHBP-HKBQPEDESA-N
XLogP4.44
TPSA179.84 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.85
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-[3-[4-[2-[2-[2-[2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[2-[2-[2-[2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[3-[4-[2-[2-[2-[2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 118435260) is 4-[3-[4-[2-[2-[2-[2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[3-[4-[2-[2-[2-[2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[3-[4-[2-[2-[2-[2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(OCCOCCOCCOCCNc2cccc3c2C(=O)N([C@H]2CCC(=O)NC2=O)C3=O)cc1.
What is the InChIKey of 4-[3-[4-[2-[2-[2-[2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is QWSNTACYJVGHBP-HKBQPEDESA-N. The full InChI is InChI=1S/C40H39F3N6O9S/c1-39(2)37(54)47(26-7-6-24(23-44)29(22-26)40(41,42)43)38(59)49(39)25-8-10-27(11-9-25)58-21-20-57-19-18-56-17-16-55-15-14-45-30-5-3-4-28-33(30)36(53)48(35(28)52)31-12-13-32(50)46-34(31)51/h3-11,22,31,45H,12-21H2,1-2H3,(H,46,50,51)/t31-/m0/s1.
What are the key properties of 4-[3-[4-[2-[2-[2-[2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
4-[3-[4-[2-[2-[2-[2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 836.85 g/mol, XLogP of 4.44, 17 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[2-[2-[2-[2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 118435260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).