(5S)-3-[(6-bromo-3-pyridinyl)oxy]-5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole

C15H10BrF3N2O2 — CID 58126402

IUPAC(5S)-3-[(6-bromo-3-pyridinyl)oxy]-5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole
SMILESFC(F)(F)c1ccc([C@@H]2CC(Oc3ccc(Br)nc3)=NO2)cc1
InChIInChI=1S/C15H10BrF3N2O2/c16-13-6-5-11(8-20-13)22-14-7-12(23-21-14)9-1-3-10(4-2-9)15(17,18)19/h1-6,8,12H,7H2/t12-/m0/s1
InChIKeyHIGVTBWGILFHLP-LBPRGKRZSA-N
MW387.16 g/mol
LogP4.72
Rot. Bonds2

About (5S)-3-[(6-bromo-3-pyridinyl)oxy]-5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole

(5S)-3-[(6-bromo-3-pyridinyl)oxy]-5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole (PubChem CID 58126402) has the molecular formula C15H10BrF3N2O2 and a molecular weight of 387.16 g/mol. Its IUPAC name is (5S)-3-[(6-bromo-3-pyridinyl)oxy]-5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name(5S)-3-[(6-bromo-3-pyridinyl)oxy]-5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole
PubChem CID58126402
Molecular FormulaC15H10BrF3N2O2
Molecular Weight387.16 g/mol
Exact Mass385.99
IUPAC Name(5S)-3-[(6-bromo-3-pyridinyl)oxy]-5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole
SMILESFC(F)(F)c1ccc([C@@H]2CC(Oc3ccc(Br)nc3)=NO2)cc1
InChIInChI=1S/C15H10BrF3N2O2/c16-13-6-5-11(8-20-13)22-14-7-12(23-21-14)9-1-3-10(4-2-9)15(17,18)19/h1-6,8,12H,7H2/t12-/m0/s1
InChIKeyHIGVTBWGILFHLP-LBPRGKRZSA-N
XLogP4.72
TPSA43.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.16
LogP ≤ 54.72
H-Bond Donors ≤ 50
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 (5S)-3-[(6-bromo-3-pyridinyl)oxy]-5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole?
The IUPAC name of (5S)-3-[(6-bromo-3-pyridinyl)oxy]-5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole (CID 58126402) is (5S)-3-[(6-bromo-3-pyridinyl)oxy]-5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for (5S)-3-[(6-bromo-3-pyridinyl)oxy]-5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole?
The canonical SMILES for (5S)-3-[(6-bromo-3-pyridinyl)oxy]-5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole is FC(F)(F)c1ccc([C@@H]2CC(Oc3ccc(Br)nc3)=NO2)cc1.
What is the InChIKey of (5S)-3-[(6-bromo-3-pyridinyl)oxy]-5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole?
The InChIKey is HIGVTBWGILFHLP-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H10BrF3N2O2/c16-13-6-5-11(8-20-13)22-14-7-12(23-21-14)9-1-3-10(4-2-9)15(17,18)19/h1-6,8,12H,7H2/t12-/m0/s1.
What are the key properties of (5S)-3-[(6-bromo-3-pyridinyl)oxy]-5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole?
(5S)-3-[(6-bromo-3-pyridinyl)oxy]-5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole has a molecular weight of 387.16 g/mol, XLogP of 4.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[(6-bromo-3-pyridinyl)oxy]-5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 58126402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).