7-(2,4-difluorophenyl)-8-phenyl-4-[4-(trifluoromethyl)phenyl]-1,5-diazabicyclo[4.2.0]oct-4-en-2-one

C25H17F5N2O — CID 123384918

IUPAC7-(2,4-difluorophenyl)-8-phenyl-4-[4-(trifluoromethyl)phenyl]-1,5-diazabicyclo[4.2.0]oct-4-en-2-one
SMILESO=C1CC(c2ccc(C(F)(F)F)cc2)=NC2C(c3ccc(F)cc3F)C(c3ccccc3)N12
InChIInChI=1S/C25H17F5N2O/c26-17-10-11-18(19(27)12-17)22-23(15-4-2-1-3-5-15)32-21(33)13-20(31-24(22)32)14-6-8-16(9-7-14)25(28,29)30/h1-12,22-24H,13H2
InChIKeyPQOPQTJPAMKRAY-UHFFFAOYSA-N
MW456.41 g/mol
LogP5.87
Rot. Bonds3

About 7-(2,4-difluorophenyl)-8-phenyl-4-[4-(trifluoromethyl)phenyl]-1,5-diazabicyclo[4.2.0]oct-4-en-2-one

7-(2,4-difluorophenyl)-8-phenyl-4-[4-(trifluoromethyl)phenyl]-1,5-diazabicyclo[4.2.0]oct-4-en-2-one (PubChem CID 123384918) has the molecular formula C25H17F5N2O and a molecular weight of 456.41 g/mol. Its IUPAC name is 7-(2,4-difluorophenyl)-8-phenyl-4-[4-(trifluoromethyl)phenyl]-1,5-diazabicyclo[4.2.0]oct-4-en-2-one.

Molecular Properties

Compound Name7-(2,4-difluorophenyl)-8-phenyl-4-[4-(trifluoromethyl)phenyl]-1,5-diazabicyclo[4.2.0]oct-4-en-2-one
PubChem CID123384918
Molecular FormulaC25H17F5N2O
Molecular Weight456.41 g/mol
Exact Mass456.13
IUPAC Name7-(2,4-difluorophenyl)-8-phenyl-4-[4-(trifluoromethyl)phenyl]-1,5-diazabicyclo[4.2.0]oct-4-en-2-one
SMILESO=C1CC(c2ccc(C(F)(F)F)cc2)=NC2C(c3ccc(F)cc3F)C(c3ccccc3)N12
InChIInChI=1S/C25H17F5N2O/c26-17-10-11-18(19(27)12-17)22-23(15-4-2-1-3-5-15)32-21(33)13-20(31-24(22)32)14-6-8-16(9-7-14)25(28,29)30/h1-12,22-24H,13H2
InChIKeyPQOPQTJPAMKRAY-UHFFFAOYSA-N
XLogP5.87
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.41
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[7-(2,4-difluorophenyl)-2-oxo-8-phenyl-1,5-diazabicyclo[4.2.0]oct-4-en-4-yl]benzonitrile
CID 123440109
1-pyridin-2-yl-4-[4-(trifluoromethyl)phenyl]piperidine-2,6-dione
CID 5311542
(6E,8Z,10E)-10-(2,4-difluorophenyl)-7-phenyl-2-[4-(trifluoromethyl)phenyl]-1,11a-dihydropyrimido[1,2-b]diazocin-4-one
CID 88584540
7-(2,4-difluorophenyl)-6-methyl-2-[4-(trifluoromethyl)phenyl]-3H-imidazo[2,1-e]pyrazole
CID 141350142
(4S,5R)-2-amino-4-(2,4-difluorophenyl)-5-[4-(1,1-difluoropropyl)phenyl]-1-methyl-4,5-dihydropyrimidin-6-one
CID 67578373
3-[4-(trifluoromethyl)phenyl]-4H-isoquinolin-1-one
CID 69179510
2-cyclopropyl-3-(2,4-difluorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 110457456
(3S)-3,5-bis(4-fluorophenyl)-2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazole
CID 7209562
2-methyl-5-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-one
CID 11085932
2-[5-fluoro-2-[4-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 11630778
2-amino-1-methyl-4-[3-(trifluoromethyl)phenyl]-4,5-dihydropyrimidin-6-one;1,1-difluoroethylbenzene
CID 145459414
2-[3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 25071743

Frequently Asked Questions

What is the IUPAC name of 7-(2,4-difluorophenyl)-8-phenyl-4-[4-(trifluoromethyl)phenyl]-1,5-diazabicyclo[4.2.0]oct-4-en-2-one?
The IUPAC name of 7-(2,4-difluorophenyl)-8-phenyl-4-[4-(trifluoromethyl)phenyl]-1,5-diazabicyclo[4.2.0]oct-4-en-2-one (CID 123384918) is 7-(2,4-difluorophenyl)-8-phenyl-4-[4-(trifluoromethyl)phenyl]-1,5-diazabicyclo[4.2.0]oct-4-en-2-one.
What is the SMILES notation for 7-(2,4-difluorophenyl)-8-phenyl-4-[4-(trifluoromethyl)phenyl]-1,5-diazabicyclo[4.2.0]oct-4-en-2-one?
The canonical SMILES for 7-(2,4-difluorophenyl)-8-phenyl-4-[4-(trifluoromethyl)phenyl]-1,5-diazabicyclo[4.2.0]oct-4-en-2-one is O=C1CC(c2ccc(C(F)(F)F)cc2)=NC2C(c3ccc(F)cc3F)C(c3ccccc3)N12.
What is the InChIKey of 7-(2,4-difluorophenyl)-8-phenyl-4-[4-(trifluoromethyl)phenyl]-1,5-diazabicyclo[4.2.0]oct-4-en-2-one?
The InChIKey is PQOPQTJPAMKRAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F5N2O/c26-17-10-11-18(19(27)12-17)22-23(15-4-2-1-3-5-15)32-21(33)13-20(31-24(22)32)14-6-8-16(9-7-14)25(28,29)30/h1-12,22-24H,13H2.
What are the key properties of 7-(2,4-difluorophenyl)-8-phenyl-4-[4-(trifluoromethyl)phenyl]-1,5-diazabicyclo[4.2.0]oct-4-en-2-one?
7-(2,4-difluorophenyl)-8-phenyl-4-[4-(trifluoromethyl)phenyl]-1,5-diazabicyclo[4.2.0]oct-4-en-2-one has a molecular weight of 456.41 g/mol, XLogP of 5.87, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,4-difluorophenyl)-8-phenyl-4-[4-(trifluoromethyl)phenyl]-1,5-diazabicyclo[4.2.0]oct-4-en-2-one is sourced from PubChem (CID 123384918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).