2-(6-bromo-3-pyridinyl)-N-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]acetamide

C14H13BrF3N3O2 — CID 154684924

IUPAC2-(6-bromo-3-pyridinyl)-N-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]acetamide
SMILESCC(C)(c1cc(NC(=O)Cc2ccc(Br)nc2)no1)C(F)(F)F
InChIInChI=1S/C14H13BrF3N3O2/c1-13(2,14(16,17)18)9-6-11(21-23-9)20-12(22)5-8-3-4-10(15)19-7-8/h3-4,6-7H,5H2,1-2H3,(H,20,21,22)
InChIKeyDGUYJGPNWLVFGC-UHFFFAOYSA-N
MW392.18 g/mol
LogP3.85
Rot. Bonds4

About 2-(6-bromo-3-pyridinyl)-N-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]acetamide

2-(6-bromo-3-pyridinyl)-N-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]acetamide (PubChem CID 154684924) has the molecular formula C14H13BrF3N3O2 and a molecular weight of 392.18 g/mol. Its IUPAC name is 2-(6-bromo-3-pyridinyl)-N-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]acetamide.

Molecular Properties

Compound Name2-(6-bromo-3-pyridinyl)-N-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]acetamide
PubChem CID154684924
Molecular FormulaC14H13BrF3N3O2
Molecular Weight392.18 g/mol
Exact Mass391.01
IUPAC Name2-(6-bromo-3-pyridinyl)-N-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]acetamide
SMILESCC(C)(c1cc(NC(=O)Cc2ccc(Br)nc2)no1)C(F)(F)F
InChIInChI=1S/C14H13BrF3N3O2/c1-13(2,14(16,17)18)9-6-11(21-23-9)20-12(22)5-8-3-4-10(15)19-7-8/h3-4,6-7H,5H2,1-2H3,(H,20,21,22)
InChIKeyDGUYJGPNWLVFGC-UHFFFAOYSA-N
XLogP3.85
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.18
LogP ≤ 53.85
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 2-(6-bromo-3-pyridinyl)-N-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]acetamide?
The IUPAC name of 2-(6-bromo-3-pyridinyl)-N-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]acetamide (CID 154684924) is 2-(6-bromo-3-pyridinyl)-N-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]acetamide.
What is the SMILES notation for 2-(6-bromo-3-pyridinyl)-N-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]acetamide?
The canonical SMILES for 2-(6-bromo-3-pyridinyl)-N-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]acetamide is CC(C)(c1cc(NC(=O)Cc2ccc(Br)nc2)no1)C(F)(F)F.
What is the InChIKey of 2-(6-bromo-3-pyridinyl)-N-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]acetamide?
The InChIKey is DGUYJGPNWLVFGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrF3N3O2/c1-13(2,14(16,17)18)9-6-11(21-23-9)20-12(22)5-8-3-4-10(15)19-7-8/h3-4,6-7H,5H2,1-2H3,(H,20,21,22).
What are the key properties of 2-(6-bromo-3-pyridinyl)-N-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]acetamide?
2-(6-bromo-3-pyridinyl)-N-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]acetamide has a molecular weight of 392.18 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-3-pyridinyl)-N-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]acetamide is sourced from PubChem (CID 154684924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).