N-[4-(2-bromo-4-pyridinyl)-3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-phenylacetamide

C22H15BrFN3O2 — CID 57465234

IUPACN-[4-(2-bromo-4-pyridinyl)-3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)Nc1onc(-c2ccc(F)cc2)c1-c1ccnc(Br)c1
InChIInChI=1S/C22H15BrFN3O2/c23-18-13-16(10-11-25-18)20-21(15-6-8-17(24)9-7-15)27-29-22(20)26-19(28)12-14-4-2-1-3-5-14/h1-11,13H,12H2,(H,26,28)
InChIKeySRHHHOBYNOWDEK-UHFFFAOYSA-N
MW452.28 g/mol
LogP5.49
Rot. Bonds5

About N-[4-(2-bromo-4-pyridinyl)-3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-phenylacetamide

N-[4-(2-bromo-4-pyridinyl)-3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-phenylacetamide (PubChem CID 57465234) has the molecular formula C22H15BrFN3O2 and a molecular weight of 452.28 g/mol. Its IUPAC name is N-[4-(2-bromo-4-pyridinyl)-3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[4-(2-bromo-4-pyridinyl)-3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-phenylacetamide
PubChem CID57465234
Molecular FormulaC22H15BrFN3O2
Molecular Weight452.28 g/mol
Exact Mass451.03
IUPAC NameN-[4-(2-bromo-4-pyridinyl)-3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)Nc1onc(-c2ccc(F)cc2)c1-c1ccnc(Br)c1
InChIInChI=1S/C22H15BrFN3O2/c23-18-13-16(10-11-25-18)20-21(15-6-8-17(24)9-7-15)27-29-22(20)26-19(28)12-14-4-2-1-3-5-14/h1-11,13H,12H2,(H,26,28)
InChIKeySRHHHOBYNOWDEK-UHFFFAOYSA-N
XLogP5.49
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.28
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-bromo-4-pyridinyl)-3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-phenylacetamide?
The IUPAC name of N-[4-(2-bromo-4-pyridinyl)-3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-phenylacetamide (CID 57465234) is N-[4-(2-bromo-4-pyridinyl)-3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-phenylacetamide.
What is the SMILES notation for N-[4-(2-bromo-4-pyridinyl)-3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-phenylacetamide?
The canonical SMILES for N-[4-(2-bromo-4-pyridinyl)-3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-phenylacetamide is O=C(Cc1ccccc1)Nc1onc(-c2ccc(F)cc2)c1-c1ccnc(Br)c1.
What is the InChIKey of N-[4-(2-bromo-4-pyridinyl)-3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-phenylacetamide?
The InChIKey is SRHHHOBYNOWDEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrFN3O2/c23-18-13-16(10-11-25-18)20-21(15-6-8-17(24)9-7-15)27-29-22(20)26-19(28)12-14-4-2-1-3-5-14/h1-11,13H,12H2,(H,26,28).
What are the key properties of N-[4-(2-bromo-4-pyridinyl)-3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-phenylacetamide?
N-[4-(2-bromo-4-pyridinyl)-3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-phenylacetamide has a molecular weight of 452.28 g/mol, XLogP of 5.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-bromo-4-pyridinyl)-3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-phenylacetamide is sourced from PubChem (CID 57465234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).