1,3-bis[4-(trifluoromethyl)phenyl]-2,4-diazabicyclo[4.1.0]hept-2-en-5-one

C19H12F6N2O — CID 123286790

IUPAC1,3-bis[4-(trifluoromethyl)phenyl]-2,4-diazabicyclo[4.1.0]hept-2-en-5-one
SMILESO=C1NC(c2ccc(C(F)(F)F)cc2)=NC2(c3ccc(C(F)(F)F)cc3)CC12
InChIInChI=1S/C19H12F6N2O/c20-18(21,22)12-3-1-10(2-4-12)15-26-16(28)14-9-17(14,27-15)11-5-7-13(8-6-11)19(23,24)25/h1-8,14H,9H2,(H,26,27,28)
InChIKeyBYALXFWFSNKJHC-UHFFFAOYSA-N
MW398.31 g/mol
LogP4.52
Rot. Bonds2

About 1,3-bis[4-(trifluoromethyl)phenyl]-2,4-diazabicyclo[4.1.0]hept-2-en-5-one

1,3-bis[4-(trifluoromethyl)phenyl]-2,4-diazabicyclo[4.1.0]hept-2-en-5-one (PubChem CID 123286790) has the molecular formula C19H12F6N2O and a molecular weight of 398.31 g/mol. Its IUPAC name is 1,3-bis[4-(trifluoromethyl)phenyl]-2,4-diazabicyclo[4.1.0]hept-2-en-5-one.

Molecular Properties

Compound Name1,3-bis[4-(trifluoromethyl)phenyl]-2,4-diazabicyclo[4.1.0]hept-2-en-5-one
PubChem CID123286790
Molecular FormulaC19H12F6N2O
Molecular Weight398.31 g/mol
Exact Mass398.09
IUPAC Name1,3-bis[4-(trifluoromethyl)phenyl]-2,4-diazabicyclo[4.1.0]hept-2-en-5-one
SMILESO=C1NC(c2ccc(C(F)(F)F)cc2)=NC2(c3ccc(C(F)(F)F)cc3)CC12
InChIInChI=1S/C19H12F6N2O/c20-18(21,22)12-3-1-10(2-4-12)15-26-16(28)14-9-17(14,27-15)11-5-7-13(8-6-11)19(23,24)25/h1-8,14H,9H2,(H,26,27,28)
InChIKeyBYALXFWFSNKJHC-UHFFFAOYSA-N
XLogP4.52
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.31
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[4-(trifluoromethyl)phenyl]-2,4-diazabicyclo[4.1.0]hept-2-en-5-one?
The IUPAC name of 1,3-bis[4-(trifluoromethyl)phenyl]-2,4-diazabicyclo[4.1.0]hept-2-en-5-one (CID 123286790) is 1,3-bis[4-(trifluoromethyl)phenyl]-2,4-diazabicyclo[4.1.0]hept-2-en-5-one.
What is the SMILES notation for 1,3-bis[4-(trifluoromethyl)phenyl]-2,4-diazabicyclo[4.1.0]hept-2-en-5-one?
The canonical SMILES for 1,3-bis[4-(trifluoromethyl)phenyl]-2,4-diazabicyclo[4.1.0]hept-2-en-5-one is O=C1NC(c2ccc(C(F)(F)F)cc2)=NC2(c3ccc(C(F)(F)F)cc3)CC12.
What is the InChIKey of 1,3-bis[4-(trifluoromethyl)phenyl]-2,4-diazabicyclo[4.1.0]hept-2-en-5-one?
The InChIKey is BYALXFWFSNKJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F6N2O/c20-18(21,22)12-3-1-10(2-4-12)15-26-16(28)14-9-17(14,27-15)11-5-7-13(8-6-11)19(23,24)25/h1-8,14H,9H2,(H,26,27,28).
What are the key properties of 1,3-bis[4-(trifluoromethyl)phenyl]-2,4-diazabicyclo[4.1.0]hept-2-en-5-one?
1,3-bis[4-(trifluoromethyl)phenyl]-2,4-diazabicyclo[4.1.0]hept-2-en-5-one has a molecular weight of 398.31 g/mol, XLogP of 4.52, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[4-(trifluoromethyl)phenyl]-2,4-diazabicyclo[4.1.0]hept-2-en-5-one is sourced from PubChem (CID 123286790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).