2-(4-ethylsulfanylphenyl)-N-[4-(6-fluoro-3-pyridinyl)-3-[3-(trifluoromethoxy)phenoxy]phenyl]acetamide

C28H22F4N2O3S — CID 123638254

IUPAC2-(4-ethylsulfanylphenyl)-N-[4-(6-fluoro-3-pyridinyl)-3-[3-(trifluoromethoxy)phenoxy]phenyl]acetamide
SMILESCCSc1ccc(CC(=O)Nc2ccc(-c3ccc(F)nc3)c(Oc3cccc(OC(F)(F)F)c3)c2)cc1
InChIInChI=1S/C28H22F4N2O3S/c1-2-38-23-10-6-18(7-11-23)14-27(35)34-20-9-12-24(19-8-13-26(29)33-17-19)25(15-20)36-21-4-3-5-22(16-21)37-28(30,31)32/h3-13,15-17H,2,14H2,1H3,(H,34,35)
InChIKeyRTOYKVBSGWRYEU-UHFFFAOYSA-N
MW542.55 g/mol
LogP7.87
Rot. Bonds9

About 2-(4-ethylsulfanylphenyl)-N-[4-(6-fluoro-3-pyridinyl)-3-[3-(trifluoromethoxy)phenoxy]phenyl]acetamide

2-(4-ethylsulfanylphenyl)-N-[4-(6-fluoro-3-pyridinyl)-3-[3-(trifluoromethoxy)phenoxy]phenyl]acetamide (PubChem CID 123638254) has the molecular formula C28H22F4N2O3S and a molecular weight of 542.55 g/mol. Its IUPAC name is 2-(4-ethylsulfanylphenyl)-N-[4-(6-fluoro-3-pyridinyl)-3-[3-(trifluoromethoxy)phenoxy]phenyl]acetamide.

Molecular Properties

Compound Name2-(4-ethylsulfanylphenyl)-N-[4-(6-fluoro-3-pyridinyl)-3-[3-(trifluoromethoxy)phenoxy]phenyl]acetamide
PubChem CID123638254
Molecular FormulaC28H22F4N2O3S
Molecular Weight542.55 g/mol
Exact Mass542.13
IUPAC Name2-(4-ethylsulfanylphenyl)-N-[4-(6-fluoro-3-pyridinyl)-3-[3-(trifluoromethoxy)phenoxy]phenyl]acetamide
SMILESCCSc1ccc(CC(=O)Nc2ccc(-c3ccc(F)nc3)c(Oc3cccc(OC(F)(F)F)c3)c2)cc1
InChIInChI=1S/C28H22F4N2O3S/c1-2-38-23-10-6-18(7-11-23)14-27(35)34-20-9-12-24(19-8-13-26(29)33-17-19)25(15-20)36-21-4-3-5-22(16-21)37-28(30,31)32/h3-13,15-17H,2,14H2,1H3,(H,34,35)
InChIKeyRTOYKVBSGWRYEU-UHFFFAOYSA-N
XLogP7.87
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.55
LogP ≤ 57.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-(4-ethylsulfanylphenyl)-N-[3-(3-fluorophenoxy)-4-(2-fluoro-4-pyridinyl)phenyl]acetamide
CID 123900194
2-(4-ethylsulfanylphenyl)-N-[4-(3-fluorophenyl)-3-phenoxyphenyl]acetamide
CID 123858744
N-[3-(3-chlorophenoxy)-4-(3,4-difluorophenyl)phenyl]-2-(4-ethylsulfanylphenyl)acetamide
CID 123750729
N-[4-(3-fluorophenyl)-3-[3-(trifluoromethoxy)phenoxy]phenyl]-2-[4-(methylsulfamoyl)phenyl]acetamide
CID 72543770
N-[3-(3-fluorophenoxy)-4-(3-fluorophenyl)phenyl]-2-[4-(2,2,2-trifluoroethylsulfanyl)phenyl]acetamide
CID 123702204
N-[3-(3-fluorophenoxy)-4-(3-fluorophenyl)phenyl]-2-(4-methylsulfanylphenyl)acetamide
CID 123822037
2-(4-ethylsulfanylphenyl)-N-[4-pyridin-3-yl-3-(trifluoromethyl)phenyl]acetamide
CID 144539996
2-(4-ethylsulfanylphenyl)-N-[4-(2-methylimidazol-1-yl)-3-[3-(trifluoromethyl)phenoxy]phenyl]acetamide
CID 123437570
2-(4-ethylsulfanylphenyl)-N-[4-[2-(1-methylpyrazol-4-yl)-6-(trifluoromethoxy)phenyl]phenyl]acetamide
CID 144540054
2-(4-ethylsulfonylphenyl)-N-[4-(2-fluoro-4-pyridinyl)-3-[3-(trifluoromethyl)phenoxy]phenyl]acetamide
CID 72548310
2-(4-ethylsulfonylphenyl)-N-[3-(3-fluorophenoxy)-4-(3-fluorophenyl)phenyl]acetamide
CID 72548784
N-[4-(3-chlorophenyl)-3-(2-cyanophenoxy)phenyl]-2-(4-ethylsulfanylphenyl)acetamide
CID 123794161

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylsulfanylphenyl)-N-[4-(6-fluoro-3-pyridinyl)-3-[3-(trifluoromethoxy)phenoxy]phenyl]acetamide?
The IUPAC name of 2-(4-ethylsulfanylphenyl)-N-[4-(6-fluoro-3-pyridinyl)-3-[3-(trifluoromethoxy)phenoxy]phenyl]acetamide (CID 123638254) is 2-(4-ethylsulfanylphenyl)-N-[4-(6-fluoro-3-pyridinyl)-3-[3-(trifluoromethoxy)phenoxy]phenyl]acetamide.
What is the SMILES notation for 2-(4-ethylsulfanylphenyl)-N-[4-(6-fluoro-3-pyridinyl)-3-[3-(trifluoromethoxy)phenoxy]phenyl]acetamide?
The canonical SMILES for 2-(4-ethylsulfanylphenyl)-N-[4-(6-fluoro-3-pyridinyl)-3-[3-(trifluoromethoxy)phenoxy]phenyl]acetamide is CCSc1ccc(CC(=O)Nc2ccc(-c3ccc(F)nc3)c(Oc3cccc(OC(F)(F)F)c3)c2)cc1.
What is the InChIKey of 2-(4-ethylsulfanylphenyl)-N-[4-(6-fluoro-3-pyridinyl)-3-[3-(trifluoromethoxy)phenoxy]phenyl]acetamide?
The InChIKey is RTOYKVBSGWRYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F4N2O3S/c1-2-38-23-10-6-18(7-11-23)14-27(35)34-20-9-12-24(19-8-13-26(29)33-17-19)25(15-20)36-21-4-3-5-22(16-21)37-28(30,31)32/h3-13,15-17H,2,14H2,1H3,(H,34,35).
What are the key properties of 2-(4-ethylsulfanylphenyl)-N-[4-(6-fluoro-3-pyridinyl)-3-[3-(trifluoromethoxy)phenoxy]phenyl]acetamide?
2-(4-ethylsulfanylphenyl)-N-[4-(6-fluoro-3-pyridinyl)-3-[3-(trifluoromethoxy)phenoxy]phenyl]acetamide has a molecular weight of 542.55 g/mol, XLogP of 7.87, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylsulfanylphenyl)-N-[4-(6-fluoro-3-pyridinyl)-3-[3-(trifluoromethoxy)phenoxy]phenyl]acetamide is sourced from PubChem (CID 123638254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).