2-(4-ethylsulfonylphenyl)-N-[4-(2-fluoro-4-pyridinyl)-3-[3-(trifluoromethyl)phenoxy]phenyl]acetamide

C28H22F4N2O4S — CID 72548310

IUPAC2-(4-ethylsulfonylphenyl)-N-[4-(2-fluoro-4-pyridinyl)-3-[3-(trifluoromethyl)phenoxy]phenyl]acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccnc(F)c3)c(Oc3cccc(C(F)(F)F)c3)c2)cc1
InChIInChI=1S/C28H22F4N2O4S/c1-2-39(36,37)23-9-6-18(7-10-23)14-27(35)34-21-8-11-24(19-12-13-33-26(29)15-19)25(17-21)38-22-5-3-4-20(16-22)28(30,31)32/h3-13,15-17H,2,14H2,1H3,(H,34,35)
InChIKeyZSCGDHJZKCMPRP-UHFFFAOYSA-N
MW558.55 g/mol
LogP6.67
Rot. Bonds8

About 2-(4-ethylsulfonylphenyl)-N-[4-(2-fluoro-4-pyridinyl)-3-[3-(trifluoromethyl)phenoxy]phenyl]acetamide

2-(4-ethylsulfonylphenyl)-N-[4-(2-fluoro-4-pyridinyl)-3-[3-(trifluoromethyl)phenoxy]phenyl]acetamide (PubChem CID 72548310) has the molecular formula C28H22F4N2O4S and a molecular weight of 558.55 g/mol. Its IUPAC name is 2-(4-ethylsulfonylphenyl)-N-[4-(2-fluoro-4-pyridinyl)-3-[3-(trifluoromethyl)phenoxy]phenyl]acetamide.

Molecular Properties

Compound Name2-(4-ethylsulfonylphenyl)-N-[4-(2-fluoro-4-pyridinyl)-3-[3-(trifluoromethyl)phenoxy]phenyl]acetamide
PubChem CID72548310
Molecular FormulaC28H22F4N2O4S
Molecular Weight558.55 g/mol
Exact Mass558.12
IUPAC Name2-(4-ethylsulfonylphenyl)-N-[4-(2-fluoro-4-pyridinyl)-3-[3-(trifluoromethyl)phenoxy]phenyl]acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccnc(F)c3)c(Oc3cccc(C(F)(F)F)c3)c2)cc1
InChIInChI=1S/C28H22F4N2O4S/c1-2-39(36,37)23-9-6-18(7-10-23)14-27(35)34-21-8-11-24(19-12-13-33-26(29)15-19)25(17-21)38-22-5-3-4-20(16-22)28(30,31)32/h3-13,15-17H,2,14H2,1H3,(H,34,35)
InChIKeyZSCGDHJZKCMPRP-UHFFFAOYSA-N
XLogP6.67
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.55
LogP ≤ 56.67
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-ethylsulfonylphenyl)-N-[3-(3-fluorophenoxy)-4-(3-fluorophenyl)phenyl]acetamide
CID 72548784
2-(4-ethylsulfanylphenyl)-N-[3-(3-fluorophenoxy)-4-(2-fluoro-4-pyridinyl)phenyl]acetamide
CID 123900194
N-[4-(3-chlorophenyl)-3-phenoxyphenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 72545950
N-[4-(3-chlorophenyl)-3-(2-fluorophenoxy)phenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 72544310
N-[4-(3-fluorophenyl)-3-[3-(trifluoromethoxy)phenoxy]phenyl]-2-[4-(methylsulfamoyl)phenyl]acetamide
CID 72543770
N-[3-(3,4-difluorophenoxy)-4-(3-fluorophenyl)phenyl]-2-[4-(methylsulfamoyl)phenyl]acetamide
CID 72544314
2-(4-ethylsulfonylphenyl)-N-[3-pyridin-2-yl-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide
CID 71285897
2-(4-ethylsulfanylphenyl)-N-[4-(6-fluoro-3-pyridinyl)-3-[3-(trifluoromethoxy)phenoxy]phenyl]acetamide
CID 123638254
N-[3-(3-fluorophenoxy)-4-(3-fluorophenyl)phenyl]-2-(4-methylsulfanylphenyl)acetamide
CID 123822037
N-[3-(3-cyanophenoxy)-4-(3-fluorophenyl)phenyl]-2-[4-(methylsulfamoyl)phenyl]acetamide
CID 72544539
2-(4-ethylsulfanylphenyl)-N-[4-(2-methylimidazol-1-yl)-3-[3-(trifluoromethyl)phenoxy]phenyl]acetamide
CID 123437570
N-[3-(3-fluorophenoxy)-4-(3-fluorophenyl)phenyl]-2-[4-(2,2,2-trifluoroethylsulfanyl)phenyl]acetamide
CID 123702204

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylsulfonylphenyl)-N-[4-(2-fluoro-4-pyridinyl)-3-[3-(trifluoromethyl)phenoxy]phenyl]acetamide?
The IUPAC name of 2-(4-ethylsulfonylphenyl)-N-[4-(2-fluoro-4-pyridinyl)-3-[3-(trifluoromethyl)phenoxy]phenyl]acetamide (CID 72548310) is 2-(4-ethylsulfonylphenyl)-N-[4-(2-fluoro-4-pyridinyl)-3-[3-(trifluoromethyl)phenoxy]phenyl]acetamide.
What is the SMILES notation for 2-(4-ethylsulfonylphenyl)-N-[4-(2-fluoro-4-pyridinyl)-3-[3-(trifluoromethyl)phenoxy]phenyl]acetamide?
The canonical SMILES for 2-(4-ethylsulfonylphenyl)-N-[4-(2-fluoro-4-pyridinyl)-3-[3-(trifluoromethyl)phenoxy]phenyl]acetamide is CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccnc(F)c3)c(Oc3cccc(C(F)(F)F)c3)c2)cc1.
What is the InChIKey of 2-(4-ethylsulfonylphenyl)-N-[4-(2-fluoro-4-pyridinyl)-3-[3-(trifluoromethyl)phenoxy]phenyl]acetamide?
The InChIKey is ZSCGDHJZKCMPRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F4N2O4S/c1-2-39(36,37)23-9-6-18(7-10-23)14-27(35)34-21-8-11-24(19-12-13-33-26(29)15-19)25(17-21)38-22-5-3-4-20(16-22)28(30,31)32/h3-13,15-17H,2,14H2,1H3,(H,34,35).
What are the key properties of 2-(4-ethylsulfonylphenyl)-N-[4-(2-fluoro-4-pyridinyl)-3-[3-(trifluoromethyl)phenoxy]phenyl]acetamide?
2-(4-ethylsulfonylphenyl)-N-[4-(2-fluoro-4-pyridinyl)-3-[3-(trifluoromethyl)phenoxy]phenyl]acetamide has a molecular weight of 558.55 g/mol, XLogP of 6.67, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylsulfonylphenyl)-N-[4-(2-fluoro-4-pyridinyl)-3-[3-(trifluoromethyl)phenoxy]phenyl]acetamide is sourced from PubChem (CID 72548310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).