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

C25H21F2N3O3 — CID 67515392

IUPACN-[4-[5-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-2-(methylamino)phenyl]phenyl]-2,6-difluorobenzamide
SMILESCNc1ccc(C2=NOC(C)(C)C2=O)cc1-c1ccc(NC(=O)c2c(F)cccc2F)cc1
InChIInChI=1S/C25H21F2N3O3/c1-25(2)23(31)22(30-33-25)15-9-12-20(28-3)17(13-15)14-7-10-16(11-8-14)29-24(32)21-18(26)5-4-6-19(21)27/h4-13,28H,1-3H3,(H,29,32)
InChIKeyLDGXRCFIEHUTCC-UHFFFAOYSA-N
MW449.46 g/mol
LogP5.01
Rot. Bonds5

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

N-[4-[5-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-2-(methylamino)phenyl]phenyl]-2,6-difluorobenzamide (PubChem CID 67515392) has the molecular formula C25H21F2N3O3 and a molecular weight of 449.46 g/mol. Its IUPAC name is N-[4-[5-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-2-(methylamino)phenyl]phenyl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[4-[5-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-2-(methylamino)phenyl]phenyl]-2,6-difluorobenzamide
PubChem CID67515392
Molecular FormulaC25H21F2N3O3
Molecular Weight449.46 g/mol
Exact Mass449.16
IUPAC NameN-[4-[5-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-2-(methylamino)phenyl]phenyl]-2,6-difluorobenzamide
SMILESCNc1ccc(C2=NOC(C)(C)C2=O)cc1-c1ccc(NC(=O)c2c(F)cccc2F)cc1
InChIInChI=1S/C25H21F2N3O3/c1-25(2)23(31)22(30-33-25)15-9-12-20(28-3)17(13-15)14-7-10-16(11-8-14)29-24(32)21-18(26)5-4-6-19(21)27/h4-13,28H,1-3H3,(H,29,32)
InChIKeyLDGXRCFIEHUTCC-UHFFFAOYSA-N
XLogP5.01
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.46
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-(methylamino)phenyl]phenyl]-2,6-difluorobenzamide?
The IUPAC name of N-[4-[5-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-2-(methylamino)phenyl]phenyl]-2,6-difluorobenzamide (CID 67515392) is N-[4-[5-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-2-(methylamino)phenyl]phenyl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[4-[5-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-2-(methylamino)phenyl]phenyl]-2,6-difluorobenzamide?
The canonical SMILES for N-[4-[5-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-2-(methylamino)phenyl]phenyl]-2,6-difluorobenzamide is CNc1ccc(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-(methylamino)phenyl]phenyl]-2,6-difluorobenzamide?
The InChIKey is LDGXRCFIEHUTCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N3O3/c1-25(2)23(31)22(30-33-25)15-9-12-20(28-3)17(13-15)14-7-10-16(11-8-14)29-24(32)21-18(26)5-4-6-19(21)27/h4-13,28H,1-3H3,(H,29,32).
What are the key properties of N-[4-[5-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-2-(methylamino)phenyl]phenyl]-2,6-difluorobenzamide?
N-[4-[5-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-2-(methylamino)phenyl]phenyl]-2,6-difluorobenzamide has a molecular weight of 449.46 g/mol, XLogP of 5.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 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-(methylamino)phenyl]phenyl]-2,6-difluorobenzamide is sourced from PubChem (CID 67515392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).