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

C25H21F2N3O3 — CID 57330321

IUPACN-[6-[5-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-2-ethylphenyl]-3-pyridinyl]-2,6-difluorobenzamide
SMILESCCc1ccc(C2=NOC(C)(C)C2=O)cc1-c1ccc(NC(=O)c2c(F)cccc2F)cn1
InChIInChI=1S/C25H21F2N3O3/c1-4-14-8-9-15(22-23(31)25(2,3)33-30-22)12-17(14)20-11-10-16(13-28-20)29-24(32)21-18(26)6-5-7-19(21)27/h5-13H,4H2,1-3H3,(H,29,32)
InChIKeyAXZKCIIGEACCEC-UHFFFAOYSA-N
MW449.46 g/mol
LogP4.92
Rot. Bonds5

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

N-[6-[5-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-2-ethylphenyl]-3-pyridinyl]-2,6-difluorobenzamide (PubChem CID 57330321) has the molecular formula C25H21F2N3O3 and a molecular weight of 449.46 g/mol. Its IUPAC name is N-[6-[5-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-2-ethylphenyl]-3-pyridinyl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[6-[5-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-2-ethylphenyl]-3-pyridinyl]-2,6-difluorobenzamide
PubChem CID57330321
Molecular FormulaC25H21F2N3O3
Molecular Weight449.46 g/mol
Exact Mass449.16
IUPAC NameN-[6-[5-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-2-ethylphenyl]-3-pyridinyl]-2,6-difluorobenzamide
SMILESCCc1ccc(C2=NOC(C)(C)C2=O)cc1-c1ccc(NC(=O)c2c(F)cccc2F)cn1
InChIInChI=1S/C25H21F2N3O3/c1-4-14-8-9-15(22-23(31)25(2,3)33-30-22)12-17(14)20-11-10-16(13-28-20)29-24(32)21-18(26)6-5-7-19(21)27/h5-13H,4H2,1-3H3,(H,29,32)
InChIKeyAXZKCIIGEACCEC-UHFFFAOYSA-N
XLogP4.92
TPSA80.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[6-[5-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-2-ethylphenyl]-3-pyridinyl]-2,6-difluorobenzamide?
The IUPAC name of N-[6-[5-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-2-ethylphenyl]-3-pyridinyl]-2,6-difluorobenzamide (CID 57330321) is N-[6-[5-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-2-ethylphenyl]-3-pyridinyl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[6-[5-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-2-ethylphenyl]-3-pyridinyl]-2,6-difluorobenzamide?
The canonical SMILES for N-[6-[5-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-2-ethylphenyl]-3-pyridinyl]-2,6-difluorobenzamide is CCc1ccc(C2=NOC(C)(C)C2=O)cc1-c1ccc(NC(=O)c2c(F)cccc2F)cn1.
What is the InChIKey of N-[6-[5-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-2-ethylphenyl]-3-pyridinyl]-2,6-difluorobenzamide?
The InChIKey is AXZKCIIGEACCEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N3O3/c1-4-14-8-9-15(22-23(31)25(2,3)33-30-22)12-17(14)20-11-10-16(13-28-20)29-24(32)21-18(26)6-5-7-19(21)27/h5-13H,4H2,1-3H3,(H,29,32).
What are the key properties of N-[6-[5-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-2-ethylphenyl]-3-pyridinyl]-2,6-difluorobenzamide?
N-[6-[5-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-2-ethylphenyl]-3-pyridinyl]-2,6-difluorobenzamide has a molecular weight of 449.46 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[5-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-2-ethylphenyl]-3-pyridinyl]-2,6-difluorobenzamide is sourced from PubChem (CID 57330321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).