N-[4-[5-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-2-methylphenyl]phenyl]-2,6-difluorobenzamide

C25H20F2N2O3 — CID 56958618

IUPACN-[4-[5-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-2-methylphenyl]phenyl]-2,6-difluorobenzamide
SMILESCc1ccc(C2=NOC(C)(C)C2=O)cc1-c1ccc(NC(=O)c2c(F)cccc2F)cc1
InChIInChI=1S/C25H20F2N2O3/c1-14-7-8-16(22-23(30)25(2,3)32-29-22)13-18(14)15-9-11-17(12-10-15)28-24(31)21-19(26)5-4-6-20(21)27/h4-13H,1-3H3,(H,28,31)
InChIKeyQCIJFVBUOPDNBC-UHFFFAOYSA-N
MW434.44 g/mol
LogP5.27
Rot. Bonds4

About N-[4-[5-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-2-methylphenyl]phenyl]-2,6-difluorobenzamide

N-[4-[5-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-2-methylphenyl]phenyl]-2,6-difluorobenzamide (PubChem CID 56958618) has the molecular formula C25H20F2N2O3 and a molecular weight of 434.44 g/mol. Its IUPAC name is N-[4-[5-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-2-methylphenyl]phenyl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[4-[5-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-2-methylphenyl]phenyl]-2,6-difluorobenzamide
PubChem CID56958618
Molecular FormulaC25H20F2N2O3
Molecular Weight434.44 g/mol
Exact Mass434.14
IUPAC NameN-[4-[5-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-2-methylphenyl]phenyl]-2,6-difluorobenzamide
SMILESCc1ccc(C2=NOC(C)(C)C2=O)cc1-c1ccc(NC(=O)c2c(F)cccc2F)cc1
InChIInChI=1S/C25H20F2N2O3/c1-14-7-8-16(22-23(30)25(2,3)32-29-22)13-18(14)15-9-11-17(12-10-15)28-24(31)21-19(26)5-4-6-20(21)27/h4-13H,1-3H3,(H,28,31)
InChIKeyQCIJFVBUOPDNBC-UHFFFAOYSA-N
XLogP5.27
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.44
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-2-methylphenyl]phenyl]-2,6-difluorobenzamide?
The IUPAC name of N-[4-[5-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-2-methylphenyl]phenyl]-2,6-difluorobenzamide (CID 56958618) is N-[4-[5-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-2-methylphenyl]phenyl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[4-[5-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-2-methylphenyl]phenyl]-2,6-difluorobenzamide?
The canonical SMILES for N-[4-[5-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-2-methylphenyl]phenyl]-2,6-difluorobenzamide is Cc1ccc(C2=NOC(C)(C)C2=O)cc1-c1ccc(NC(=O)c2c(F)cccc2F)cc1.
What is the InChIKey of N-[4-[5-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-2-methylphenyl]phenyl]-2,6-difluorobenzamide?
The InChIKey is QCIJFVBUOPDNBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F2N2O3/c1-14-7-8-16(22-23(30)25(2,3)32-29-22)13-18(14)15-9-11-17(12-10-15)28-24(31)21-19(26)5-4-6-20(21)27/h4-13H,1-3H3,(H,28,31).
What are the key properties of N-[4-[5-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-2-methylphenyl]phenyl]-2,6-difluorobenzamide?
N-[4-[5-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-2-methylphenyl]phenyl]-2,6-difluorobenzamide has a molecular weight of 434.44 g/mol, XLogP of 5.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-2-methylphenyl]phenyl]-2,6-difluorobenzamide is sourced from PubChem (CID 56958618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).