(5R)-3-bromo-5-[5-methyl-7-[3-(trifluoromethyl)phenoxy]-6H-quinolin-5-yl]-4,5-dihydro-1,2-oxazole

C20H16BrF3N2O2 — CID 162620161

IUPAC(5R)-3-bromo-5-[5-methyl-7-[3-(trifluoromethyl)phenoxy]-6H-quinolin-5-yl]-4,5-dihydro-1,2-oxazole
SMILESCC1([C@H]2CC(Br)=NO2)CC(Oc2cccc(C(F)(F)F)c2)=Cc2ncccc21
InChIInChI=1S/C20H16BrF3N2O2/c1-19(17-10-18(21)26-28-17)11-14(9-16-15(19)6-3-7-25-16)27-13-5-2-4-12(8-13)20(22,23)24/h2-9,17H,10-11H2,1H3/t17-,19?/m1/s1
InChIKeyCQTPNRDGHFPCQQ-DUSLRRAJSA-N
MW453.26 g/mol
LogP5.68
Rot. Bonds3

About (5R)-3-bromo-5-[5-methyl-7-[3-(trifluoromethyl)phenoxy]-6H-quinolin-5-yl]-4,5-dihydro-1,2-oxazole

(5R)-3-bromo-5-[5-methyl-7-[3-(trifluoromethyl)phenoxy]-6H-quinolin-5-yl]-4,5-dihydro-1,2-oxazole (PubChem CID 162620161) has the molecular formula C20H16BrF3N2O2 and a molecular weight of 453.26 g/mol. Its IUPAC name is (5R)-3-bromo-5-[5-methyl-7-[3-(trifluoromethyl)phenoxy]-6H-quinolin-5-yl]-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name(5R)-3-bromo-5-[5-methyl-7-[3-(trifluoromethyl)phenoxy]-6H-quinolin-5-yl]-4,5-dihydro-1,2-oxazole
PubChem CID162620161
Molecular FormulaC20H16BrF3N2O2
Molecular Weight453.26 g/mol
Exact Mass452.03
IUPAC Name(5R)-3-bromo-5-[5-methyl-7-[3-(trifluoromethyl)phenoxy]-6H-quinolin-5-yl]-4,5-dihydro-1,2-oxazole
SMILESCC1([C@H]2CC(Br)=NO2)CC(Oc2cccc(C(F)(F)F)c2)=Cc2ncccc21
InChIInChI=1S/C20H16BrF3N2O2/c1-19(17-10-18(21)26-28-17)11-14(9-16-15(19)6-3-7-25-16)27-13-5-2-4-12(8-13)20(22,23)24/h2-9,17H,10-11H2,1H3/t17-,19?/m1/s1
InChIKeyCQTPNRDGHFPCQQ-DUSLRRAJSA-N
XLogP5.68
TPSA43.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.26
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5R)-3-bromo-5-[6-methyl-5-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]-4,5-dihydro-1,2-oxazole
CID 155344433
3-bromo-5-[6-methyl-5-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]-4,5-dihydro-1,2-oxazole
CID 155353401
(5S)-3-bromo-5-[2-fluoro-4-methyl-5-[3-(trifluoromethyl)phenoxy]phenyl]-4,5-dihydro-1,2-oxazole
CID 155344248
3-bromo-5-[4-[3-(2-fluoropropan-2-yl)phenoxy]-5-methyl-2-pyridinyl]-4,5-dihydro-1,2-oxazole
CID 164596073
1-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]ethanone
CID 170916930
2,2-dimethyl-4-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-dioxolane
CID 78066178
4,6-bis[3-(trifluoromethyl)phenoxy]pyrimidine
CID 11516885
3-chloro-5-[4-methyl-3-[3-(trifluoromethyl)phenoxy]phenyl]-4,5-dihydro-1,2-oxazole
CID 155344344
2,2-dimethyl-3-[3-(trifluoromethyl)phenoxy]cyclobutan-1-one
CID 66367223
2,2-dimethyl-3-[3-(trifluoromethyl)phenoxy]cyclobutan-1-amine
CID 66359024
1-(2,2-dimethylpropoxy)-3-(trifluoromethyl)benzene
CID 18721654
N-methyl-8-[3-(trifluoromethyl)phenoxy]quinolin-5-amine
CID 152521142

Frequently Asked Questions

What is the IUPAC name of (5R)-3-bromo-5-[5-methyl-7-[3-(trifluoromethyl)phenoxy]-6H-quinolin-5-yl]-4,5-dihydro-1,2-oxazole?
The IUPAC name of (5R)-3-bromo-5-[5-methyl-7-[3-(trifluoromethyl)phenoxy]-6H-quinolin-5-yl]-4,5-dihydro-1,2-oxazole (CID 162620161) is (5R)-3-bromo-5-[5-methyl-7-[3-(trifluoromethyl)phenoxy]-6H-quinolin-5-yl]-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for (5R)-3-bromo-5-[5-methyl-7-[3-(trifluoromethyl)phenoxy]-6H-quinolin-5-yl]-4,5-dihydro-1,2-oxazole?
The canonical SMILES for (5R)-3-bromo-5-[5-methyl-7-[3-(trifluoromethyl)phenoxy]-6H-quinolin-5-yl]-4,5-dihydro-1,2-oxazole is CC1([C@H]2CC(Br)=NO2)CC(Oc2cccc(C(F)(F)F)c2)=Cc2ncccc21.
What is the InChIKey of (5R)-3-bromo-5-[5-methyl-7-[3-(trifluoromethyl)phenoxy]-6H-quinolin-5-yl]-4,5-dihydro-1,2-oxazole?
The InChIKey is CQTPNRDGHFPCQQ-DUSLRRAJSA-N. The full InChI is InChI=1S/C20H16BrF3N2O2/c1-19(17-10-18(21)26-28-17)11-14(9-16-15(19)6-3-7-25-16)27-13-5-2-4-12(8-13)20(22,23)24/h2-9,17H,10-11H2,1H3/t17-,19?/m1/s1.
What are the key properties of (5R)-3-bromo-5-[5-methyl-7-[3-(trifluoromethyl)phenoxy]-6H-quinolin-5-yl]-4,5-dihydro-1,2-oxazole?
(5R)-3-bromo-5-[5-methyl-7-[3-(trifluoromethyl)phenoxy]-6H-quinolin-5-yl]-4,5-dihydro-1,2-oxazole has a molecular weight of 453.26 g/mol, XLogP of 5.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-bromo-5-[5-methyl-7-[3-(trifluoromethyl)phenoxy]-6H-quinolin-5-yl]-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 162620161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).