2-[2-bromo-6-methoxy-4-(morpholine-4-carbothioyl)phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide

C21H20BrF3N2O4S — CID 126268540

IUPAC2-[2-bromo-6-methoxy-4-(morpholine-4-carbothioyl)phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCOc1cc(C(=S)N2CCOCC2)cc(Br)c1OCC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H20BrF3N2O4S/c1-29-17-10-13(20(32)27-5-7-30-8-6-27)9-16(22)19(17)31-12-18(28)26-15-4-2-3-14(11-15)21(23,24)25/h2-4,9-11H,5-8,12H2,1H3,(H,26,28)
InChIKeyHDFFKPJIJHHIIS-UHFFFAOYSA-N
MW533.37 g/mol
LogP4.50
Rot. Bonds6

About 2-[2-bromo-6-methoxy-4-(morpholine-4-carbothioyl)phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide

2-[2-bromo-6-methoxy-4-(morpholine-4-carbothioyl)phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 126268540) has the molecular formula C21H20BrF3N2O4S and a molecular weight of 533.37 g/mol. Its IUPAC name is 2-[2-bromo-6-methoxy-4-(morpholine-4-carbothioyl)phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[2-bromo-6-methoxy-4-(morpholine-4-carbothioyl)phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID126268540
Molecular FormulaC21H20BrF3N2O4S
Molecular Weight533.37 g/mol
Exact Mass532.03
IUPAC Name2-[2-bromo-6-methoxy-4-(morpholine-4-carbothioyl)phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCOc1cc(C(=S)N2CCOCC2)cc(Br)c1OCC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H20BrF3N2O4S/c1-29-17-10-13(20(32)27-5-7-30-8-6-27)9-16(22)19(17)31-12-18(28)26-15-4-2-3-14(11-15)21(23,24)25/h2-4,9-11H,5-8,12H2,1H3,(H,26,28)
InChIKeyHDFFKPJIJHHIIS-UHFFFAOYSA-N
XLogP4.50
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.37
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[4-(pyrrolidine-1-carbothioyl)phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 126247714
N'-[(Z)-[3-bromo-5-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide
CID 126172551
(E)-3-[3-bromo-5-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126055165
2-[2-methoxy-4-[(3-morpholin-4-ylpropylamino)methyl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide;dihydrochloride
CID 90481302
2-(4-bromo-2,6-dimethylphenoxy)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 17197570
2-[2-chloro-6-methoxy-4-(morpholine-4-carbothioyl)phenoxy]-N-(2-fluorophenyl)acetamide
CID 2211577
N'-[(Z)-[3-bromo-5-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(3-methoxypropyl)oxamide
CID 6068130
ethyl 2-[2-bromo-6-methoxy-4-[[[3-oxo-3-[3-(trifluoromethyl)anilino]propanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 3298373
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-(2-methoxyphenoxy)acetate
CID 8913496
2-[2-bromo-6-methoxy-4-(4-methylpiperidine-1-carbothioyl)phenoxy]-N-(2,3-dichlorophenyl)acetamide
CID 126261670
2-[2-iodo-6-methoxy-4-(piperidine-1-carbothioyl)phenoxy]-N-phenylacetamide
CID 126263104
2-(4-bromophenoxy)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1177163

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-6-methoxy-4-(morpholine-4-carbothioyl)phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[2-bromo-6-methoxy-4-(morpholine-4-carbothioyl)phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 126268540) is 2-[2-bromo-6-methoxy-4-(morpholine-4-carbothioyl)phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[2-bromo-6-methoxy-4-(morpholine-4-carbothioyl)phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[2-bromo-6-methoxy-4-(morpholine-4-carbothioyl)phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide is COc1cc(C(=S)N2CCOCC2)cc(Br)c1OCC(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[2-bromo-6-methoxy-4-(morpholine-4-carbothioyl)phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is HDFFKPJIJHHIIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrF3N2O4S/c1-29-17-10-13(20(32)27-5-7-30-8-6-27)9-16(22)19(17)31-12-18(28)26-15-4-2-3-14(11-15)21(23,24)25/h2-4,9-11H,5-8,12H2,1H3,(H,26,28).
What are the key properties of 2-[2-bromo-6-methoxy-4-(morpholine-4-carbothioyl)phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide?
2-[2-bromo-6-methoxy-4-(morpholine-4-carbothioyl)phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 533.37 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-6-methoxy-4-(morpholine-4-carbothioyl)phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 126268540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).