2-(4-ethylsulfanylphenyl)-N-[3-(3-fluorophenoxy)-4-(2-fluoro-4-pyridinyl)phenyl]acetamide

C27H22F2N2O2S — CID 123900194

IUPAC2-(4-ethylsulfanylphenyl)-N-[3-(3-fluorophenoxy)-4-(2-fluoro-4-pyridinyl)phenyl]acetamide
SMILESCCSc1ccc(CC(=O)Nc2ccc(-c3ccnc(F)c3)c(Oc3cccc(F)c3)c2)cc1
InChIInChI=1S/C27H22F2N2O2S/c1-2-34-23-9-6-18(7-10-23)14-27(32)31-21-8-11-24(19-12-13-30-26(29)15-19)25(17-21)33-22-5-3-4-20(28)16-22/h3-13,15-17H,2,14H2,1H3,(H,31,32)
InChIKeyYCUWZCFDIGLAEP-UHFFFAOYSA-N
MW476.55 g/mol
LogP7.11
Rot. Bonds8

About 2-(4-ethylsulfanylphenyl)-N-[3-(3-fluorophenoxy)-4-(2-fluoro-4-pyridinyl)phenyl]acetamide

2-(4-ethylsulfanylphenyl)-N-[3-(3-fluorophenoxy)-4-(2-fluoro-4-pyridinyl)phenyl]acetamide (PubChem CID 123900194) has the molecular formula C27H22F2N2O2S and a molecular weight of 476.55 g/mol. Its IUPAC name is 2-(4-ethylsulfanylphenyl)-N-[3-(3-fluorophenoxy)-4-(2-fluoro-4-pyridinyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(4-ethylsulfanylphenyl)-N-[3-(3-fluorophenoxy)-4-(2-fluoro-4-pyridinyl)phenyl]acetamide
PubChem CID123900194
Molecular FormulaC27H22F2N2O2S
Molecular Weight476.55 g/mol
Exact Mass476.14
IUPAC Name2-(4-ethylsulfanylphenyl)-N-[3-(3-fluorophenoxy)-4-(2-fluoro-4-pyridinyl)phenyl]acetamide
SMILESCCSc1ccc(CC(=O)Nc2ccc(-c3ccnc(F)c3)c(Oc3cccc(F)c3)c2)cc1
InChIInChI=1S/C27H22F2N2O2S/c1-2-34-23-9-6-18(7-10-23)14-27(32)31-21-8-11-24(19-12-13-30-26(29)15-19)25(17-21)33-22-5-3-4-20(28)16-22/h3-13,15-17H,2,14H2,1H3,(H,31,32)
InChIKeyYCUWZCFDIGLAEP-UHFFFAOYSA-N
XLogP7.11
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.55
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-ethylsulfanylphenyl)-N-[4-(3-fluorophenyl)-3-phenoxyphenyl]acetamide
CID 123858744
N-[3-(3-fluorophenoxy)-4-(3-fluorophenyl)phenyl]-2-(4-methylsulfanylphenyl)acetamide
CID 123822037
N-[3-(3-chlorophenoxy)-4-(3,4-difluorophenyl)phenyl]-2-(4-ethylsulfanylphenyl)acetamide
CID 123750729
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-(2,2,2-trifluoroethylsulfanyl)phenyl]acetamide
CID 123702204
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-[3-(3,4-difluorophenoxy)-4-(3-fluorophenyl)phenyl]-2-[4-(methylsulfamoyl)phenyl]acetamide
CID 72544314
N-[4-(3-chlorophenyl)-3-(2-cyanophenoxy)phenyl]-2-(4-ethylsulfanylphenyl)acetamide
CID 123794161
N-[4-(3-fluorophenyl)-3-[3-(trifluoromethoxy)phenoxy]phenyl]-2-[4-(methylsulfamoyl)phenyl]acetamide
CID 72543770
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

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylsulfanylphenyl)-N-[3-(3-fluorophenoxy)-4-(2-fluoro-4-pyridinyl)phenyl]acetamide?
The IUPAC name of 2-(4-ethylsulfanylphenyl)-N-[3-(3-fluorophenoxy)-4-(2-fluoro-4-pyridinyl)phenyl]acetamide (CID 123900194) is 2-(4-ethylsulfanylphenyl)-N-[3-(3-fluorophenoxy)-4-(2-fluoro-4-pyridinyl)phenyl]acetamide.
What is the SMILES notation for 2-(4-ethylsulfanylphenyl)-N-[3-(3-fluorophenoxy)-4-(2-fluoro-4-pyridinyl)phenyl]acetamide?
The canonical SMILES for 2-(4-ethylsulfanylphenyl)-N-[3-(3-fluorophenoxy)-4-(2-fluoro-4-pyridinyl)phenyl]acetamide is CCSc1ccc(CC(=O)Nc2ccc(-c3ccnc(F)c3)c(Oc3cccc(F)c3)c2)cc1.
What is the InChIKey of 2-(4-ethylsulfanylphenyl)-N-[3-(3-fluorophenoxy)-4-(2-fluoro-4-pyridinyl)phenyl]acetamide?
The InChIKey is YCUWZCFDIGLAEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F2N2O2S/c1-2-34-23-9-6-18(7-10-23)14-27(32)31-21-8-11-24(19-12-13-30-26(29)15-19)25(17-21)33-22-5-3-4-20(28)16-22/h3-13,15-17H,2,14H2,1H3,(H,31,32).
What are the key properties of 2-(4-ethylsulfanylphenyl)-N-[3-(3-fluorophenoxy)-4-(2-fluoro-4-pyridinyl)phenyl]acetamide?
2-(4-ethylsulfanylphenyl)-N-[3-(3-fluorophenoxy)-4-(2-fluoro-4-pyridinyl)phenyl]acetamide has a molecular weight of 476.55 g/mol, XLogP of 7.11, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylsulfanylphenyl)-N-[3-(3-fluorophenoxy)-4-(2-fluoro-4-pyridinyl)phenyl]acetamide is sourced from PubChem (CID 123900194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).