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

C21H16F3N3OS — CID 15952782

IUPAC4-[5-(4-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile
SMILESCc1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C23CCC3)cc1
InChIInChI=1S/C21H16F3N3OS/c1-13-3-6-15(7-4-13)27-19(29)26(18(28)20(27)9-2-10-20)16-8-5-14(12-25)17(11-16)21(22,23)24/h3-8,11H,2,9-10H2,1H3
InChIKeyNFXMTAGQLHHBHH-UHFFFAOYSA-N
MW415.44 g/mol
LogP4.95
Rot. Bonds2

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

4-[5-(4-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 15952782) has the molecular formula C21H16F3N3OS and a molecular weight of 415.44 g/mol. Its IUPAC name is 4-[5-(4-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[5-(4-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID15952782
Molecular FormulaC21H16F3N3OS
Molecular Weight415.44 g/mol
Exact Mass415.10
IUPAC Name4-[5-(4-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile
SMILESCc1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C23CCC3)cc1
InChIInChI=1S/C21H16F3N3OS/c1-13-3-6-15(7-4-13)27-19(29)26(18(28)20(27)9-2-10-20)16-8-5-14(12-25)17(11-16)21(22,23)24/h3-8,11H,2,9-10H2,1H3
InChIKeyNFXMTAGQLHHBHH-UHFFFAOYSA-N
XLogP4.95
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 54.95
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-[5-(4-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[5-(4-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile (CID 15952782) is 4-[5-(4-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[5-(4-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[5-(4-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile is Cc1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C23CCC3)cc1.
What is the InChIKey of 4-[5-(4-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is NFXMTAGQLHHBHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3OS/c1-13-3-6-15(7-4-13)27-19(29)26(18(28)20(27)9-2-10-20)16-8-5-14(12-25)17(11-16)21(22,23)24/h3-8,11H,2,9-10H2,1H3.
What are the key properties of 4-[5-(4-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile?
4-[5-(4-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 415.44 g/mol, XLogP of 4.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 15952782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).