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

C26H18F3N3OS — CID 15952783

IUPAC4-[8-oxo-5-(4-phenylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2C(=O)C3(CCC3)N(c3ccc(-c4ccccc4)cc3)C2=S)cc1C(F)(F)F
InChIInChI=1S/C26H18F3N3OS/c27-26(28,29)22-15-21(12-9-19(22)16-30)31-23(33)25(13-4-14-25)32(24(31)34)20-10-7-18(8-11-20)17-5-2-1-3-6-17/h1-3,5-12,15H,4,13-14H2
InChIKeyFFAYGZGGDJJVKI-UHFFFAOYSA-N
MW477.51 g/mol
LogP6.30
Rot. Bonds3

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

4-[8-oxo-5-(4-phenylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 15952783) has the molecular formula C26H18F3N3OS and a molecular weight of 477.51 g/mol. Its IUPAC name is 4-[8-oxo-5-(4-phenylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[8-oxo-5-(4-phenylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID15952783
Molecular FormulaC26H18F3N3OS
Molecular Weight477.51 g/mol
Exact Mass477.11
IUPAC Name4-[8-oxo-5-(4-phenylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2C(=O)C3(CCC3)N(c3ccc(-c4ccccc4)cc3)C2=S)cc1C(F)(F)F
InChIInChI=1S/C26H18F3N3OS/c27-26(28,29)22-15-21(12-9-19(22)16-30)31-23(33)25(13-4-14-25)32(24(31)34)20-10-7-18(8-11-20)17-5-2-1-3-6-17/h1-3,5-12,15H,4,13-14H2
InChIKeyFFAYGZGGDJJVKI-UHFFFAOYSA-N
XLogP6.30
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.51
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[8-oxo-5-(4-phenylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[8-oxo-5-(4-phenylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile (CID 15952783) is 4-[8-oxo-5-(4-phenylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[8-oxo-5-(4-phenylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[8-oxo-5-(4-phenylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(N2C(=O)C3(CCC3)N(c3ccc(-c4ccccc4)cc3)C2=S)cc1C(F)(F)F.
What is the InChIKey of 4-[8-oxo-5-(4-phenylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is FFAYGZGGDJJVKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F3N3OS/c27-26(28,29)22-15-21(12-9-19(22)16-30)31-23(33)25(13-4-14-25)32(24(31)34)20-10-7-18(8-11-20)17-5-2-1-3-6-17/h1-3,5-12,15H,4,13-14H2.
What are the key properties of 4-[8-oxo-5-(4-phenylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile?
4-[8-oxo-5-(4-phenylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 477.51 g/mol, XLogP of 6.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-oxo-5-(4-phenylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 15952783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).