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

C26H22F2N2O3 — CID 57330378

IUPACN-[4-[5-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-2-ethylphenyl]phenyl]-2,6-difluorobenzamide
SMILESCCc1ccc(C2=NOC(C)(C)C2=O)cc1-c1ccc(NC(=O)c2c(F)cccc2F)cc1
InChIInChI=1S/C26H22F2N2O3/c1-4-15-8-9-17(23-24(31)26(2,3)33-30-23)14-19(15)16-10-12-18(13-11-16)29-25(32)22-20(27)6-5-7-21(22)28/h5-14H,4H2,1-3H3,(H,29,32)
InChIKeyNCFLTHZWTCEPPF-UHFFFAOYSA-N
MW448.47 g/mol
LogP5.53
Rot. Bonds5

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

N-[4-[5-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-2-ethylphenyl]phenyl]-2,6-difluorobenzamide (PubChem CID 57330378) has the molecular formula C26H22F2N2O3 and a molecular weight of 448.47 g/mol. Its IUPAC name is N-[4-[5-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-2-ethylphenyl]phenyl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[4-[5-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-2-ethylphenyl]phenyl]-2,6-difluorobenzamide
PubChem CID57330378
Molecular FormulaC26H22F2N2O3
Molecular Weight448.47 g/mol
Exact Mass448.16
IUPAC NameN-[4-[5-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-2-ethylphenyl]phenyl]-2,6-difluorobenzamide
SMILESCCc1ccc(C2=NOC(C)(C)C2=O)cc1-c1ccc(NC(=O)c2c(F)cccc2F)cc1
InChIInChI=1S/C26H22F2N2O3/c1-4-15-8-9-17(23-24(31)26(2,3)33-30-23)14-19(15)16-10-12-18(13-11-16)29-25(32)22-20(27)6-5-7-21(22)28/h5-14H,4H2,1-3H3,(H,29,32)
InChIKeyNCFLTHZWTCEPPF-UHFFFAOYSA-N
XLogP5.53
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.47
LogP ≤ 55.53
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-ethylphenyl]phenyl]-2,6-difluorobenzamide?
The IUPAC name of N-[4-[5-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-2-ethylphenyl]phenyl]-2,6-difluorobenzamide (CID 57330378) is N-[4-[5-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-2-ethylphenyl]phenyl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[4-[5-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-2-ethylphenyl]phenyl]-2,6-difluorobenzamide?
The canonical SMILES for N-[4-[5-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-2-ethylphenyl]phenyl]-2,6-difluorobenzamide is CCc1ccc(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-ethylphenyl]phenyl]-2,6-difluorobenzamide?
The InChIKey is NCFLTHZWTCEPPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2N2O3/c1-4-15-8-9-17(23-24(31)26(2,3)33-30-23)14-19(15)16-10-12-18(13-11-16)29-25(32)22-20(27)6-5-7-21(22)28/h5-14H,4H2,1-3H3,(H,29,32).
What are the key properties of N-[4-[5-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-2-ethylphenyl]phenyl]-2,6-difluorobenzamide?
N-[4-[5-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-2-ethylphenyl]phenyl]-2,6-difluorobenzamide has a molecular weight of 448.47 g/mol, XLogP of 5.53, 5 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-ethylphenyl]phenyl]-2,6-difluorobenzamide is sourced from PubChem (CID 57330378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).