4-[5-[4-(1-hydroxyethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile

C22H18F3N3O2S — CID 15951912

IUPAC4-[5-[4-(1-hydroxyethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC(O)c1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C23CCC3)cc1
InChIInChI=1S/C22H18F3N3O2S/c1-13(29)14-3-6-16(7-4-14)28-20(31)27(19(30)21(28)9-2-10-21)17-8-5-15(12-26)18(11-17)22(23,24)25/h3-8,11,13,29H,2,9-10H2,1H3
InChIKeyXNRZKGNRTFTUKE-UHFFFAOYSA-N
MW445.47 g/mol
LogP4.69
Rot. Bonds3

About 4-[5-[4-(1-hydroxyethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile

4-[5-[4-(1-hydroxyethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 15951912) has the molecular formula C22H18F3N3O2S and a molecular weight of 445.47 g/mol. Its IUPAC name is 4-[5-[4-(1-hydroxyethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[5-[4-(1-hydroxyethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID15951912
Molecular FormulaC22H18F3N3O2S
Molecular Weight445.47 g/mol
Exact Mass445.11
IUPAC Name4-[5-[4-(1-hydroxyethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC(O)c1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C23CCC3)cc1
InChIInChI=1S/C22H18F3N3O2S/c1-13(29)14-3-6-16(7-4-14)28-20(31)27(19(30)21(28)9-2-10-21)17-8-5-15(12-26)18(11-17)22(23,24)25/h3-8,11,13,29H,2,9-10H2,1H3
InChIKeyXNRZKGNRTFTUKE-UHFFFAOYSA-N
XLogP4.69
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
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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Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-(1-hydroxyethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[5-[4-(1-hydroxyethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile (CID 15951912) is 4-[5-[4-(1-hydroxyethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[5-[4-(1-hydroxyethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[5-[4-(1-hydroxyethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile is CC(O)c1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C23CCC3)cc1.
What is the InChIKey of 4-[5-[4-(1-hydroxyethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is XNRZKGNRTFTUKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O2S/c1-13(29)14-3-6-16(7-4-14)28-20(31)27(19(30)21(28)9-2-10-21)17-8-5-15(12-26)18(11-17)22(23,24)25/h3-8,11,13,29H,2,9-10H2,1H3.
What are the key properties of 4-[5-[4-(1-hydroxyethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile?
4-[5-[4-(1-hydroxyethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 445.47 g/mol, XLogP of 4.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-(1-hydroxyethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 15951912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).