(5S)-3-bromo-5-[5-[3-(trifluoromethyl)phenoxy]quinolin-7-yl]-4,5-dihydro-1,2-oxazole

C19H12BrF3N2O2 — CID 155344266

IUPAC(5S)-3-bromo-5-[5-[3-(trifluoromethyl)phenoxy]quinolin-7-yl]-4,5-dihydro-1,2-oxazole
SMILESFC(F)(F)c1cccc(Oc2cc([C@@H]3CC(Br)=NO3)cc3ncccc23)c1
InChIInChI=1S/C19H12BrF3N2O2/c20-18-10-16(27-25-18)11-7-15-14(5-2-6-24-15)17(8-11)26-13-4-1-3-12(9-13)19(21,22)23/h1-9,16H,10H2/t16-/m0/s1
InChIKeyNWUXOZMUUAXBAL-INIZCTEOSA-N
MW437.22 g/mol
LogP6.22
Rot. Bonds3

About (5S)-3-bromo-5-[5-[3-(trifluoromethyl)phenoxy]quinolin-7-yl]-4,5-dihydro-1,2-oxazole

(5S)-3-bromo-5-[5-[3-(trifluoromethyl)phenoxy]quinolin-7-yl]-4,5-dihydro-1,2-oxazole (PubChem CID 155344266) has the molecular formula C19H12BrF3N2O2 and a molecular weight of 437.22 g/mol. Its IUPAC name is (5S)-3-bromo-5-[5-[3-(trifluoromethyl)phenoxy]quinolin-7-yl]-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name(5S)-3-bromo-5-[5-[3-(trifluoromethyl)phenoxy]quinolin-7-yl]-4,5-dihydro-1,2-oxazole
PubChem CID155344266
Molecular FormulaC19H12BrF3N2O2
Molecular Weight437.22 g/mol
Exact Mass436.00
IUPAC Name(5S)-3-bromo-5-[5-[3-(trifluoromethyl)phenoxy]quinolin-7-yl]-4,5-dihydro-1,2-oxazole
SMILESFC(F)(F)c1cccc(Oc2cc([C@@H]3CC(Br)=NO3)cc3ncccc23)c1
InChIInChI=1S/C19H12BrF3N2O2/c20-18-10-16(27-25-18)11-7-15-14(5-2-6-24-15)17(8-11)26-13-4-1-3-12(9-13)19(21,22)23/h1-9,16H,10H2/t16-/m0/s1
InChIKeyNWUXOZMUUAXBAL-INIZCTEOSA-N
XLogP6.22
TPSA43.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.22
LogP ≤ 56.22
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-[5-[3-(trifluoromethyl)phenoxy]quinolin-7-yl]-4,5-dihydro-1,2-oxazole?
The IUPAC name of (5S)-3-bromo-5-[5-[3-(trifluoromethyl)phenoxy]quinolin-7-yl]-4,5-dihydro-1,2-oxazole (CID 155344266) is (5S)-3-bromo-5-[5-[3-(trifluoromethyl)phenoxy]quinolin-7-yl]-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for (5S)-3-bromo-5-[5-[3-(trifluoromethyl)phenoxy]quinolin-7-yl]-4,5-dihydro-1,2-oxazole?
The canonical SMILES for (5S)-3-bromo-5-[5-[3-(trifluoromethyl)phenoxy]quinolin-7-yl]-4,5-dihydro-1,2-oxazole is FC(F)(F)c1cccc(Oc2cc([C@@H]3CC(Br)=NO3)cc3ncccc23)c1.
What is the InChIKey of (5S)-3-bromo-5-[5-[3-(trifluoromethyl)phenoxy]quinolin-7-yl]-4,5-dihydro-1,2-oxazole?
The InChIKey is NWUXOZMUUAXBAL-INIZCTEOSA-N. The full InChI is InChI=1S/C19H12BrF3N2O2/c20-18-10-16(27-25-18)11-7-15-14(5-2-6-24-15)17(8-11)26-13-4-1-3-12(9-13)19(21,22)23/h1-9,16H,10H2/t16-/m0/s1.
What are the key properties of (5S)-3-bromo-5-[5-[3-(trifluoromethyl)phenoxy]quinolin-7-yl]-4,5-dihydro-1,2-oxazole?
(5S)-3-bromo-5-[5-[3-(trifluoromethyl)phenoxy]quinolin-7-yl]-4,5-dihydro-1,2-oxazole has a molecular weight of 437.22 g/mol, XLogP of 6.22, 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-[5-[3-(trifluoromethyl)phenoxy]quinolin-7-yl]-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 155344266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).