4-[1-(4-cyanophenyl)-4-hydroxy-2-sulfanylidene-1,3-diazaspiro[4.4]nonan-3-yl]-2-(trifluoromethyl)benzonitrile

C22H17F3N4OS — CID 134374773

IUPAC4-[1-(4-cyanophenyl)-4-hydroxy-2-sulfanylidene-1,3-diazaspiro[4.4]nonan-3-yl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(O)C23CCCC3)cc1
InChIInChI=1S/C22H17F3N4OS/c23-22(24,25)18-11-17(8-5-15(18)13-27)28-19(30)21(9-1-2-10-21)29(20(28)31)16-6-3-14(12-26)4-7-16/h3-8,11,19,30H,1-2,9-10H2
InChIKeyVRBARUZISZTBMZ-UHFFFAOYSA-N
MW442.47 g/mol
LogP4.69
Rot. Bonds2

About 4-[1-(4-cyanophenyl)-4-hydroxy-2-sulfanylidene-1,3-diazaspiro[4.4]nonan-3-yl]-2-(trifluoromethyl)benzonitrile

4-[1-(4-cyanophenyl)-4-hydroxy-2-sulfanylidene-1,3-diazaspiro[4.4]nonan-3-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 134374773) has the molecular formula C22H17F3N4OS and a molecular weight of 442.47 g/mol. Its IUPAC name is 4-[1-(4-cyanophenyl)-4-hydroxy-2-sulfanylidene-1,3-diazaspiro[4.4]nonan-3-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[1-(4-cyanophenyl)-4-hydroxy-2-sulfanylidene-1,3-diazaspiro[4.4]nonan-3-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID134374773
Molecular FormulaC22H17F3N4OS
Molecular Weight442.47 g/mol
Exact Mass442.11
IUPAC Name4-[1-(4-cyanophenyl)-4-hydroxy-2-sulfanylidene-1,3-diazaspiro[4.4]nonan-3-yl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(O)C23CCCC3)cc1
InChIInChI=1S/C22H17F3N4OS/c23-22(24,25)18-11-17(8-5-15(18)13-27)28-19(30)21(9-1-2-10-21)29(20(28)31)16-6-3-14(12-26)4-7-16/h3-8,11,19,30H,1-2,9-10H2
InChIKeyVRBARUZISZTBMZ-UHFFFAOYSA-N
XLogP4.69
TPSA74.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(4-formylcyclohexa-1,3-dien-1-yl)-3-sulfanylidenespiro[2,4-diazabicyclo[4.1.0]heptane-5,1'-cyclobutane]-2-yl]-2-(trifluoromethyl)benzonitrile
CID 143673850
4-(4-imino-2-sulfanyl-1,3-diazaspiro[4.4]nonan-3-yl)-2-(trifluoromethyl)benzonitrile
CID 141160952
4-[(6S,7R)-7-hydroxy-6-methyl-4-oxo-5-azaspiro[2.4]heptan-5-yl]-2-(trifluoromethyl)benzonitrile
CID 59556979
4-[3-[4-(2,3-dihydroxypropoxy)phenyl]-4,4,5-trimethyl-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 146442718
4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-hydroxy-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-(2-methylpropyl)benzamide
CID 162563258
4-[8-oxo-5-(4-phenylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile
CID 15952783
4-(azepan-1-yl)-2-(trifluoromethyl)benzonitrile
CID 43320619
4-(4-hydroxy-4-methylpiperidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 80702838
4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-propan-2-ylbenzamide
CID 86280583
4-[1-[4-(3-cyanopropyl)phenyl]-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.4]nonan-3-yl]-2-(trifluoromethyl)benzonitrile
CID 25267778
4-[5-[4-(methylaminomethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile
CID 86609861
4-[8-oxo-5-(4-piperidin-4-yloxyphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile
CID 134164363

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-cyanophenyl)-4-hydroxy-2-sulfanylidene-1,3-diazaspiro[4.4]nonan-3-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[1-(4-cyanophenyl)-4-hydroxy-2-sulfanylidene-1,3-diazaspiro[4.4]nonan-3-yl]-2-(trifluoromethyl)benzonitrile (CID 134374773) is 4-[1-(4-cyanophenyl)-4-hydroxy-2-sulfanylidene-1,3-diazaspiro[4.4]nonan-3-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[1-(4-cyanophenyl)-4-hydroxy-2-sulfanylidene-1,3-diazaspiro[4.4]nonan-3-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[1-(4-cyanophenyl)-4-hydroxy-2-sulfanylidene-1,3-diazaspiro[4.4]nonan-3-yl]-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(O)C23CCCC3)cc1.
What is the InChIKey of 4-[1-(4-cyanophenyl)-4-hydroxy-2-sulfanylidene-1,3-diazaspiro[4.4]nonan-3-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is VRBARUZISZTBMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N4OS/c23-22(24,25)18-11-17(8-5-15(18)13-27)28-19(30)21(9-1-2-10-21)29(20(28)31)16-6-3-14(12-26)4-7-16/h3-8,11,19,30H,1-2,9-10H2.
What are the key properties of 4-[1-(4-cyanophenyl)-4-hydroxy-2-sulfanylidene-1,3-diazaspiro[4.4]nonan-3-yl]-2-(trifluoromethyl)benzonitrile?
4-[1-(4-cyanophenyl)-4-hydroxy-2-sulfanylidene-1,3-diazaspiro[4.4]nonan-3-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 442.47 g/mol, XLogP of 4.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-cyanophenyl)-4-hydroxy-2-sulfanylidene-1,3-diazaspiro[4.4]nonan-3-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 134374773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).