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

C16H12BrF3N2O2 — CID 155344251

IUPAC(5S)-3-bromo-5-[6-methyl-5-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]-4,5-dihydro-1,2-oxazole
SMILESCc1ncc([C@@H]2CC(Br)=NO2)cc1Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H12BrF3N2O2/c1-9-13(5-10(8-21-9)14-7-15(17)22-24-14)23-12-4-2-3-11(6-12)16(18,19)20/h2-6,8,14H,7H2,1H3/t14-/m0/s1
InChIKeyDWNXCAOZJNLRPY-AWEZNQCLSA-N
MW401.18 g/mol
LogP5.37
Rot. Bonds3

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

(5S)-3-bromo-5-[6-methyl-5-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]-4,5-dihydro-1,2-oxazole (PubChem CID 155344251) has the molecular formula C16H12BrF3N2O2 and a molecular weight of 401.18 g/mol. Its IUPAC name is (5S)-3-bromo-5-[6-methyl-5-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name(5S)-3-bromo-5-[6-methyl-5-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]-4,5-dihydro-1,2-oxazole
PubChem CID155344251
Molecular FormulaC16H12BrF3N2O2
Molecular Weight401.18 g/mol
Exact Mass400.00
IUPAC Name(5S)-3-bromo-5-[6-methyl-5-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]-4,5-dihydro-1,2-oxazole
SMILESCc1ncc([C@@H]2CC(Br)=NO2)cc1Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H12BrF3N2O2/c1-9-13(5-10(8-21-9)14-7-15(17)22-24-14)23-12-4-2-3-11(6-12)16(18,19)20/h2-6,8,14H,7H2,1H3/t14-/m0/s1
InChIKeyDWNXCAOZJNLRPY-AWEZNQCLSA-N
XLogP5.37
TPSA43.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.18
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S)-3-bromo-5-[6-methyl-5-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]-4,5-dihydro-1,2-oxazole?
The IUPAC name of (5S)-3-bromo-5-[6-methyl-5-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]-4,5-dihydro-1,2-oxazole (CID 155344251) is (5S)-3-bromo-5-[6-methyl-5-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for (5S)-3-bromo-5-[6-methyl-5-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]-4,5-dihydro-1,2-oxazole?
The canonical SMILES for (5S)-3-bromo-5-[6-methyl-5-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]-4,5-dihydro-1,2-oxazole is Cc1ncc([C@@H]2CC(Br)=NO2)cc1Oc1cccc(C(F)(F)F)c1.
What is the InChIKey of (5S)-3-bromo-5-[6-methyl-5-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]-4,5-dihydro-1,2-oxazole?
The InChIKey is DWNXCAOZJNLRPY-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H12BrF3N2O2/c1-9-13(5-10(8-21-9)14-7-15(17)22-24-14)23-12-4-2-3-11(6-12)16(18,19)20/h2-6,8,14H,7H2,1H3/t14-/m0/s1.
What are the key properties of (5S)-3-bromo-5-[6-methyl-5-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]-4,5-dihydro-1,2-oxazole?
(5S)-3-bromo-5-[6-methyl-5-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]-4,5-dihydro-1,2-oxazole has a molecular weight of 401.18 g/mol, XLogP of 5.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-bromo-5-[6-methyl-5-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 155344251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).