4-[5-oxo-7-[4-(trifluoromethyl)phenyl]-2,4-diazabicyclo[4.1.0]hept-2-en-3-yl]benzonitrile

C19H12F3N3O — CID 46215909

IUPAC4-[5-oxo-7-[4-(trifluoromethyl)phenyl]-2,4-diazabicyclo[4.1.0]hept-2-en-3-yl]benzonitrile
SMILESN#Cc1ccc(C2=NC3C(C(=O)N2)C3c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C19H12F3N3O/c20-19(21,22)13-7-5-11(6-8-13)14-15-16(14)24-17(25-18(15)26)12-3-1-10(9-23)2-4-12/h1-8,14-16H,(H,24,25,26)
InChIKeyUGGDYFDIFCOFLZ-UHFFFAOYSA-N
MW355.32 g/mol
LogP3.24
Rot. Bonds2

About 4-[5-oxo-7-[4-(trifluoromethyl)phenyl]-2,4-diazabicyclo[4.1.0]hept-2-en-3-yl]benzonitrile

4-[5-oxo-7-[4-(trifluoromethyl)phenyl]-2,4-diazabicyclo[4.1.0]hept-2-en-3-yl]benzonitrile (PubChem CID 46215909) has the molecular formula C19H12F3N3O and a molecular weight of 355.32 g/mol. Its IUPAC name is 4-[5-oxo-7-[4-(trifluoromethyl)phenyl]-2,4-diazabicyclo[4.1.0]hept-2-en-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-oxo-7-[4-(trifluoromethyl)phenyl]-2,4-diazabicyclo[4.1.0]hept-2-en-3-yl]benzonitrile
PubChem CID46215909
Molecular FormulaC19H12F3N3O
Molecular Weight355.32 g/mol
Exact Mass355.09
IUPAC Name4-[5-oxo-7-[4-(trifluoromethyl)phenyl]-2,4-diazabicyclo[4.1.0]hept-2-en-3-yl]benzonitrile
SMILESN#Cc1ccc(C2=NC3C(C(=O)N2)C3c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C19H12F3N3O/c20-19(21,22)13-7-5-11(6-8-13)14-15-16(14)24-17(25-18(15)26)12-3-1-10(9-23)2-4-12/h1-8,14-16H,(H,24,25,26)
InChIKeyUGGDYFDIFCOFLZ-UHFFFAOYSA-N
XLogP3.24
TPSA65.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.32
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[5-oxo-7-[4-(trifluoromethyl)phenyl]-2,4-diazabicyclo[4.1.0]hept-2-en-3-yl]benzonitrile?
The IUPAC name of 4-[5-oxo-7-[4-(trifluoromethyl)phenyl]-2,4-diazabicyclo[4.1.0]hept-2-en-3-yl]benzonitrile (CID 46215909) is 4-[5-oxo-7-[4-(trifluoromethyl)phenyl]-2,4-diazabicyclo[4.1.0]hept-2-en-3-yl]benzonitrile.
What is the SMILES notation for 4-[5-oxo-7-[4-(trifluoromethyl)phenyl]-2,4-diazabicyclo[4.1.0]hept-2-en-3-yl]benzonitrile?
The canonical SMILES for 4-[5-oxo-7-[4-(trifluoromethyl)phenyl]-2,4-diazabicyclo[4.1.0]hept-2-en-3-yl]benzonitrile is N#Cc1ccc(C2=NC3C(C(=O)N2)C3c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 4-[5-oxo-7-[4-(trifluoromethyl)phenyl]-2,4-diazabicyclo[4.1.0]hept-2-en-3-yl]benzonitrile?
The InChIKey is UGGDYFDIFCOFLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F3N3O/c20-19(21,22)13-7-5-11(6-8-13)14-15-16(14)24-17(25-18(15)26)12-3-1-10(9-23)2-4-12/h1-8,14-16H,(H,24,25,26).
What are the key properties of 4-[5-oxo-7-[4-(trifluoromethyl)phenyl]-2,4-diazabicyclo[4.1.0]hept-2-en-3-yl]benzonitrile?
4-[5-oxo-7-[4-(trifluoromethyl)phenyl]-2,4-diazabicyclo[4.1.0]hept-2-en-3-yl]benzonitrile has a molecular weight of 355.32 g/mol, XLogP of 3.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-oxo-7-[4-(trifluoromethyl)phenyl]-2,4-diazabicyclo[4.1.0]hept-2-en-3-yl]benzonitrile is sourced from PubChem (CID 46215909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).