3-[3-[(4-bromo-2-methylphenyl)methyl]-5-[2-chloro-3-(trifluoromethyl)phenoxy]-4-pyridinyl]-5,6-dihydro-2H-1,2,4-oxadiazine

C23H18BrClF3N3O2 — CID 175418248

IUPAC3-[3-[(4-bromo-2-methylphenyl)methyl]-5-[2-chloro-3-(trifluoromethyl)phenoxy]-4-pyridinyl]-5,6-dihydro-2H-1,2,4-oxadiazine
SMILESCc1cc(Br)ccc1Cc1cncc(Oc2cccc(C(F)(F)F)c2Cl)c1C1=NCCON1
InChIInChI=1S/C23H18BrClF3N3O2/c1-13-9-16(24)6-5-14(13)10-15-11-29-12-19(20(15)22-30-7-8-32-31-22)33-18-4-2-3-17(21(18)25)23(26,27)28/h2-6,9,11-12H,7-8,10H2,1H3,(H,30,31)
InChIKeyJRKMYFDUUAUEQF-UHFFFAOYSA-N
MW540.77 g/mol
LogP6.49
Rot. Bonds5

About 3-[3-[(4-bromo-2-methylphenyl)methyl]-5-[2-chloro-3-(trifluoromethyl)phenoxy]-4-pyridinyl]-5,6-dihydro-2H-1,2,4-oxadiazine

3-[3-[(4-bromo-2-methylphenyl)methyl]-5-[2-chloro-3-(trifluoromethyl)phenoxy]-4-pyridinyl]-5,6-dihydro-2H-1,2,4-oxadiazine (PubChem CID 175418248) has the molecular formula C23H18BrClF3N3O2 and a molecular weight of 540.77 g/mol. Its IUPAC name is 3-[3-[(4-bromo-2-methylphenyl)methyl]-5-[2-chloro-3-(trifluoromethyl)phenoxy]-4-pyridinyl]-5,6-dihydro-2H-1,2,4-oxadiazine.

Molecular Properties

Compound Name3-[3-[(4-bromo-2-methylphenyl)methyl]-5-[2-chloro-3-(trifluoromethyl)phenoxy]-4-pyridinyl]-5,6-dihydro-2H-1,2,4-oxadiazine
PubChem CID175418248
Molecular FormulaC23H18BrClF3N3O2
Molecular Weight540.77 g/mol
Exact Mass539.02
IUPAC Name3-[3-[(4-bromo-2-methylphenyl)methyl]-5-[2-chloro-3-(trifluoromethyl)phenoxy]-4-pyridinyl]-5,6-dihydro-2H-1,2,4-oxadiazine
SMILESCc1cc(Br)ccc1Cc1cncc(Oc2cccc(C(F)(F)F)c2Cl)c1C1=NCCON1
InChIInChI=1S/C23H18BrClF3N3O2/c1-13-9-16(24)6-5-14(13)10-15-11-29-12-19(20(15)22-30-7-8-32-31-22)33-18-4-2-3-17(21(18)25)23(26,27)28/h2-6,9,11-12H,7-8,10H2,1H3,(H,30,31)
InChIKeyJRKMYFDUUAUEQF-UHFFFAOYSA-N
XLogP6.49
TPSA55.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.77
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[3-[(4-bromo-2-methylphenyl)methyl]-5-[2-chloro-3-(trifluoromethyl)phenoxy]-4-pyridinyl]-5,6-dihydro-2H-1,2,4-oxadiazine with MolForge

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Related Compounds

1-[4-bromo-2-(2,3-dimethylphenoxy)phenyl]-N-methylmethanamine
CID 43282787
4-bromo-1-(5-bromo-2-methylphenoxy)-2-(trifluoromethyl)benzene
CID 107284389
1-[5-bromo-2-(bromomethyl)phenoxy]-2,3-dimethylbenzene
CID 107086768
2-[(4-bromo-2-methylphenyl)methoxy]phenol
CID 117219489
[5-bromo-2-[2-(trifluoromethyl)phenoxy]phenyl]methanamine
CID 114889837
1-(5-bromo-2-methylphenyl)-N-methyl-1-[2-(trifluoromethyl)phenyl]methanamine
CID 115853969
(5R)-3-[3-(3-bromo-2-fluorophenoxy)quinolin-4-yl]-5-[(2-chloro-4-methylphenyl)methyl]-5,6-dihydro-2H-1,2,4-oxadiazine
CID 162385355
2-(bromomethyl)-1-(4-bromo-2-methylphenoxy)-3-chlorobenzene
CID 107088464
5-bromo-N-[(4-methyl-3-pyridinyl)methyl]-3-(trifluoromethyl)pyridin-2-amine
CID 106796427
1,4-dibromo-2,5-bis[[2-(trifluoromethyl)phenoxy]methyl]benzene
CID 86588170
4-(4-bromo-2-methylphenoxy)-2-chloro-6-(trifluoromethyl)pyrimidine
CID 114562091
[2-(5-bromo-2-methylphenoxy)-6-(trifluoromethyl)-3-pyridinyl]methanamine
CID 107283221

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-bromo-2-methylphenyl)methyl]-5-[2-chloro-3-(trifluoromethyl)phenoxy]-4-pyridinyl]-5,6-dihydro-2H-1,2,4-oxadiazine?
The IUPAC name of 3-[3-[(4-bromo-2-methylphenyl)methyl]-5-[2-chloro-3-(trifluoromethyl)phenoxy]-4-pyridinyl]-5,6-dihydro-2H-1,2,4-oxadiazine (CID 175418248) is 3-[3-[(4-bromo-2-methylphenyl)methyl]-5-[2-chloro-3-(trifluoromethyl)phenoxy]-4-pyridinyl]-5,6-dihydro-2H-1,2,4-oxadiazine.
What is the SMILES notation for 3-[3-[(4-bromo-2-methylphenyl)methyl]-5-[2-chloro-3-(trifluoromethyl)phenoxy]-4-pyridinyl]-5,6-dihydro-2H-1,2,4-oxadiazine?
The canonical SMILES for 3-[3-[(4-bromo-2-methylphenyl)methyl]-5-[2-chloro-3-(trifluoromethyl)phenoxy]-4-pyridinyl]-5,6-dihydro-2H-1,2,4-oxadiazine is Cc1cc(Br)ccc1Cc1cncc(Oc2cccc(C(F)(F)F)c2Cl)c1C1=NCCON1.
What is the InChIKey of 3-[3-[(4-bromo-2-methylphenyl)methyl]-5-[2-chloro-3-(trifluoromethyl)phenoxy]-4-pyridinyl]-5,6-dihydro-2H-1,2,4-oxadiazine?
The InChIKey is JRKMYFDUUAUEQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrClF3N3O2/c1-13-9-16(24)6-5-14(13)10-15-11-29-12-19(20(15)22-30-7-8-32-31-22)33-18-4-2-3-17(21(18)25)23(26,27)28/h2-6,9,11-12H,7-8,10H2,1H3,(H,30,31).
What are the key properties of 3-[3-[(4-bromo-2-methylphenyl)methyl]-5-[2-chloro-3-(trifluoromethyl)phenoxy]-4-pyridinyl]-5,6-dihydro-2H-1,2,4-oxadiazine?
3-[3-[(4-bromo-2-methylphenyl)methyl]-5-[2-chloro-3-(trifluoromethyl)phenoxy]-4-pyridinyl]-5,6-dihydro-2H-1,2,4-oxadiazine has a molecular weight of 540.77 g/mol, XLogP of 6.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-bromo-2-methylphenyl)methyl]-5-[2-chloro-3-(trifluoromethyl)phenoxy]-4-pyridinyl]-5,6-dihydro-2H-1,2,4-oxadiazine is sourced from PubChem (CID 175418248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).