2-(4-ethylsulfonylphenyl)-N-[3-(2-methoxypyrimidin-5-yl)-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide

C28H24F3N3O5S — CID 71284031

IUPAC2-(4-ethylsulfonylphenyl)-N-[3-(2-methoxypyrimidin-5-yl)-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccccc3OC(F)(F)F)c(-c3cnc(OC)nc3)c2)cc1
InChIInChI=1S/C28H24F3N3O5S/c1-3-40(36,37)21-11-8-18(9-12-21)14-26(35)34-20-10-13-22(23-6-4-5-7-25(23)39-28(29,30)31)24(15-20)19-16-32-27(38-2)33-17-19/h4-13,15-17H,3,14H2,1-2H3,(H,34,35)
InChIKeyDVAZSRSPYYPOGS-UHFFFAOYSA-N
MW571.58 g/mol
LogP5.69
Rot. Bonds9

About 2-(4-ethylsulfonylphenyl)-N-[3-(2-methoxypyrimidin-5-yl)-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide

2-(4-ethylsulfonylphenyl)-N-[3-(2-methoxypyrimidin-5-yl)-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide (PubChem CID 71284031) has the molecular formula C28H24F3N3O5S and a molecular weight of 571.58 g/mol. Its IUPAC name is 2-(4-ethylsulfonylphenyl)-N-[3-(2-methoxypyrimidin-5-yl)-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide.

Molecular Properties

Compound Name2-(4-ethylsulfonylphenyl)-N-[3-(2-methoxypyrimidin-5-yl)-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide
PubChem CID71284031
Molecular FormulaC28H24F3N3O5S
Molecular Weight571.58 g/mol
Exact Mass571.14
IUPAC Name2-(4-ethylsulfonylphenyl)-N-[3-(2-methoxypyrimidin-5-yl)-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccccc3OC(F)(F)F)c(-c3cnc(OC)nc3)c2)cc1
InChIInChI=1S/C28H24F3N3O5S/c1-3-40(36,37)21-11-8-18(9-12-21)14-26(35)34-20-10-13-22(23-6-4-5-7-25(23)39-28(29,30)31)24(15-20)19-16-32-27(38-2)33-17-19/h4-13,15-17H,3,14H2,1-2H3,(H,34,35)
InChIKeyDVAZSRSPYYPOGS-UHFFFAOYSA-N
XLogP5.69
TPSA107.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.58
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylsulfonylphenyl)-N-[3-(2-methoxypyrimidin-5-yl)-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide?
The IUPAC name of 2-(4-ethylsulfonylphenyl)-N-[3-(2-methoxypyrimidin-5-yl)-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide (CID 71284031) is 2-(4-ethylsulfonylphenyl)-N-[3-(2-methoxypyrimidin-5-yl)-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide.
What is the SMILES notation for 2-(4-ethylsulfonylphenyl)-N-[3-(2-methoxypyrimidin-5-yl)-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide?
The canonical SMILES for 2-(4-ethylsulfonylphenyl)-N-[3-(2-methoxypyrimidin-5-yl)-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide is CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccccc3OC(F)(F)F)c(-c3cnc(OC)nc3)c2)cc1.
What is the InChIKey of 2-(4-ethylsulfonylphenyl)-N-[3-(2-methoxypyrimidin-5-yl)-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide?
The InChIKey is DVAZSRSPYYPOGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N3O5S/c1-3-40(36,37)21-11-8-18(9-12-21)14-26(35)34-20-10-13-22(23-6-4-5-7-25(23)39-28(29,30)31)24(15-20)19-16-32-27(38-2)33-17-19/h4-13,15-17H,3,14H2,1-2H3,(H,34,35).
What are the key properties of 2-(4-ethylsulfonylphenyl)-N-[3-(2-methoxypyrimidin-5-yl)-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide?
2-(4-ethylsulfonylphenyl)-N-[3-(2-methoxypyrimidin-5-yl)-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide has a molecular weight of 571.58 g/mol, XLogP of 5.69, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylsulfonylphenyl)-N-[3-(2-methoxypyrimidin-5-yl)-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide is sourced from PubChem (CID 71284031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).