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

C15H10BrF3N2O3 — CID 58126150

IUPAC(5S)-3-[(5-bromo-3-pyridinyl)oxy]-5-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazole
SMILESFC(F)(F)Oc1ccc([C@@H]2CC(Oc3cncc(Br)c3)=NO2)cc1
InChIInChI=1S/C15H10BrF3N2O3/c16-10-5-12(8-20-7-10)22-14-6-13(24-21-14)9-1-3-11(4-2-9)23-15(17,18)19/h1-5,7-8,13H,6H2/t13-/m0/s1
InChIKeyWJWHKXCMBBJMLX-ZDUSSCGKSA-N
MW403.15 g/mol
LogP4.60
Rot. Bonds3

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

(5S)-3-[(5-bromo-3-pyridinyl)oxy]-5-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazole (PubChem CID 58126150) has the molecular formula C15H10BrF3N2O3 and a molecular weight of 403.15 g/mol. Its IUPAC name is (5S)-3-[(5-bromo-3-pyridinyl)oxy]-5-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name(5S)-3-[(5-bromo-3-pyridinyl)oxy]-5-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazole
PubChem CID58126150
Molecular FormulaC15H10BrF3N2O3
Molecular Weight403.15 g/mol
Exact Mass401.98
IUPAC Name(5S)-3-[(5-bromo-3-pyridinyl)oxy]-5-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazole
SMILESFC(F)(F)Oc1ccc([C@@H]2CC(Oc3cncc(Br)c3)=NO2)cc1
InChIInChI=1S/C15H10BrF3N2O3/c16-10-5-12(8-20-7-10)22-14-6-13(24-21-14)9-1-3-11(4-2-9)23-15(17,18)19/h1-5,7-8,13H,6H2/t13-/m0/s1
InChIKeyWJWHKXCMBBJMLX-ZDUSSCGKSA-N
XLogP4.60
TPSA52.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.15
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5S)-3-[(5-bromo-3-pyridinyl)oxy]-5-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazole?
The IUPAC name of (5S)-3-[(5-bromo-3-pyridinyl)oxy]-5-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazole (CID 58126150) is (5S)-3-[(5-bromo-3-pyridinyl)oxy]-5-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for (5S)-3-[(5-bromo-3-pyridinyl)oxy]-5-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazole?
The canonical SMILES for (5S)-3-[(5-bromo-3-pyridinyl)oxy]-5-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazole is FC(F)(F)Oc1ccc([C@@H]2CC(Oc3cncc(Br)c3)=NO2)cc1.
What is the InChIKey of (5S)-3-[(5-bromo-3-pyridinyl)oxy]-5-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazole?
The InChIKey is WJWHKXCMBBJMLX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H10BrF3N2O3/c16-10-5-12(8-20-7-10)22-14-6-13(24-21-14)9-1-3-11(4-2-9)23-15(17,18)19/h1-5,7-8,13H,6H2/t13-/m0/s1.
What are the key properties of (5S)-3-[(5-bromo-3-pyridinyl)oxy]-5-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazole?
(5S)-3-[(5-bromo-3-pyridinyl)oxy]-5-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazole has a molecular weight of 403.15 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[(5-bromo-3-pyridinyl)oxy]-5-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 58126150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).