3,7-bis[4-(trifluoromethyl)phenyl]-2,4-diazabicyclo[4.1.0]hept-2-en-5-one

C19H12F6N2O — CID 46216245

IUPAC3,7-bis[4-(trifluoromethyl)phenyl]-2,4-diazabicyclo[4.1.0]hept-2-en-5-one
SMILESO=C1NC(c2ccc(C(F)(F)F)cc2)=NC2C1C2c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H12F6N2O/c20-18(21,22)11-5-1-9(2-6-11)13-14-15(13)26-16(27-17(14)28)10-3-7-12(8-4-10)19(23,24)25/h1-8,13-15H,(H,26,27,28)
InChIKeyBISKUYKGRYMDLH-UHFFFAOYSA-N
MW398.31 g/mol
LogP4.38
Rot. Bonds2

About 3,7-bis[4-(trifluoromethyl)phenyl]-2,4-diazabicyclo[4.1.0]hept-2-en-5-one

3,7-bis[4-(trifluoromethyl)phenyl]-2,4-diazabicyclo[4.1.0]hept-2-en-5-one (PubChem CID 46216245) has the molecular formula C19H12F6N2O and a molecular weight of 398.31 g/mol. Its IUPAC name is 3,7-bis[4-(trifluoromethyl)phenyl]-2,4-diazabicyclo[4.1.0]hept-2-en-5-one.

Molecular Properties

Compound Name3,7-bis[4-(trifluoromethyl)phenyl]-2,4-diazabicyclo[4.1.0]hept-2-en-5-one
PubChem CID46216245
Molecular FormulaC19H12F6N2O
Molecular Weight398.31 g/mol
Exact Mass398.09
IUPAC Name3,7-bis[4-(trifluoromethyl)phenyl]-2,4-diazabicyclo[4.1.0]hept-2-en-5-one
SMILESO=C1NC(c2ccc(C(F)(F)F)cc2)=NC2C1C2c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H12F6N2O/c20-18(21,22)11-5-1-9(2-6-11)13-14-15(13)26-16(27-17(14)28)10-3-7-12(8-4-10)19(23,24)25/h1-8,13-15H,(H,26,27,28)
InChIKeyBISKUYKGRYMDLH-UHFFFAOYSA-N
XLogP4.38
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 ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[7-(2,4-Difluorophenyl)-5-oxo-2,4-diazabicyclo[4.1.0]hept-2-en-3-yl]benzonitrile
CID 46215578
4-[7-(2,4-Difluorophenyl)-2-methyl-5-oxo-2,4-diazabicyclo[4.1.0]hept-3-en-3-yl]benzonitrile
CID 46215737
4-[5-Oxo-7-[4-(trifluoromethyl)phenyl]-2,4-diazabicyclo[4.1.0]hept-2-en-3-yl]benzonitrile
CID 46215909
3-(2,4-Difluorophenyl)-7-[4-(trifluoromethyl)phenyl]-2,4-diazabicyclo[4.1.0]hept-2-en-5-one
CID 46216086
N-[N-(2-cyclopropylethyl)-C-[6-(2,2-difluoroethyl)-2,3-difluorophenyl]carbonimidoyl]-2-phenylacetamide
CID 59378100
N-[N-(cyclopropylmethyl)-C-(2,3-difluoro-6-methylphenyl)carbonimidoyl]-2-phenylacetamide
CID 59661822
3-(4-Aminophenyl)-7-(2,4-difluorophenyl)-2,4-diazabicyclo[4.1.0]hept-2-en-5-one
CID 68088152
7-(2,4-Dichlorophenyl)-3-[4-(trifluoromethyl)phenyl]-2,4-diazabicyclo[4.1.0]hept-2-en-5-one
CID 68088271
7-(2,4-Difluorophenyl)-3-[4-(trifluoromethyl)phenyl]-2,4-diazabicyclo[4.1.0]hept-2-en-5-one
CID 68088805
7-(4-Methylphenyl)-3-[4-(trifluoromethyl)phenyl]-2,4-diazabicyclo[4.1.0]hept-2-en-5-one
CID 68105051
3-(2,4-Difluorophenyl)-7-(4-methylphenyl)-2,4-diazabicyclo[4.1.0]hept-2-en-5-one
CID 68105076
(1S)-7-(2,4-difluorophenyl)-3-[4-(trifluoromethyl)phenyl]-2,4-diazabicyclo[4.1.0]hept-2-en-5-one
CID 68391121

Frequently Asked Questions

What is the IUPAC name of 3,7-bis[4-(trifluoromethyl)phenyl]-2,4-diazabicyclo[4.1.0]hept-2-en-5-one?
The IUPAC name of 3,7-bis[4-(trifluoromethyl)phenyl]-2,4-diazabicyclo[4.1.0]hept-2-en-5-one (CID 46216245) is 3,7-bis[4-(trifluoromethyl)phenyl]-2,4-diazabicyclo[4.1.0]hept-2-en-5-one.
What is the SMILES notation for 3,7-bis[4-(trifluoromethyl)phenyl]-2,4-diazabicyclo[4.1.0]hept-2-en-5-one?
The canonical SMILES for 3,7-bis[4-(trifluoromethyl)phenyl]-2,4-diazabicyclo[4.1.0]hept-2-en-5-one is O=C1NC(c2ccc(C(F)(F)F)cc2)=NC2C1C2c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3,7-bis[4-(trifluoromethyl)phenyl]-2,4-diazabicyclo[4.1.0]hept-2-en-5-one?
The InChIKey is BISKUYKGRYMDLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F6N2O/c20-18(21,22)11-5-1-9(2-6-11)13-14-15(13)26-16(27-17(14)28)10-3-7-12(8-4-10)19(23,24)25/h1-8,13-15H,(H,26,27,28).
What are the key properties of 3,7-bis[4-(trifluoromethyl)phenyl]-2,4-diazabicyclo[4.1.0]hept-2-en-5-one?
3,7-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 4.38, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-bis[4-(trifluoromethyl)phenyl]-2,4-diazabicyclo[4.1.0]hept-2-en-5-one is sourced from PubChem (CID 46216245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).