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

C28H24F3N3O4S — CID 71286035

IUPAC2-(4-ethylsulfonylphenyl)-N-[2-(2-methylpyrimidin-4-yl)-3-[2-(trifluoromethoxy)phenyl]phenyl]acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2cccc(-c3ccccc3OC(F)(F)F)c2-c2ccnc(C)n2)cc1
InChIInChI=1S/C28H24F3N3O4S/c1-3-39(36,37)20-13-11-19(12-14-20)17-26(35)34-23-9-6-8-22(27(23)24-15-16-32-18(2)33-24)21-7-4-5-10-25(21)38-28(29,30)31/h4-16H,3,17H2,1-2H3,(H,34,35)
InChIKeyBBQHLZMCRYSYRI-UHFFFAOYSA-N
MW555.58 g/mol
LogP5.99
Rot. Bonds8

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

2-(4-ethylsulfonylphenyl)-N-[2-(2-methylpyrimidin-4-yl)-3-[2-(trifluoromethoxy)phenyl]phenyl]acetamide (PubChem CID 71286035) has the molecular formula C28H24F3N3O4S and a molecular weight of 555.58 g/mol. Its IUPAC name is 2-(4-ethylsulfonylphenyl)-N-[2-(2-methylpyrimidin-4-yl)-3-[2-(trifluoromethoxy)phenyl]phenyl]acetamide.

Molecular Properties

Compound Name2-(4-ethylsulfonylphenyl)-N-[2-(2-methylpyrimidin-4-yl)-3-[2-(trifluoromethoxy)phenyl]phenyl]acetamide
PubChem CID71286035
Molecular FormulaC28H24F3N3O4S
Molecular Weight555.58 g/mol
Exact Mass555.14
IUPAC Name2-(4-ethylsulfonylphenyl)-N-[2-(2-methylpyrimidin-4-yl)-3-[2-(trifluoromethoxy)phenyl]phenyl]acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2cccc(-c3ccccc3OC(F)(F)F)c2-c2ccnc(C)n2)cc1
InChIInChI=1S/C28H24F3N3O4S/c1-3-39(36,37)20-13-11-19(12-14-20)17-26(35)34-23-9-6-8-22(27(23)24-15-16-32-18(2)33-24)21-7-4-5-10-25(21)38-28(29,30)31/h4-16H,3,17H2,1-2H3,(H,34,35)
InChIKeyBBQHLZMCRYSYRI-UHFFFAOYSA-N
XLogP5.99
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.58
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylsulfonylphenyl)-N-[2-(2-methylpyrimidin-4-yl)-3-[2-(trifluoromethoxy)phenyl]phenyl]acetamide?
The IUPAC name of 2-(4-ethylsulfonylphenyl)-N-[2-(2-methylpyrimidin-4-yl)-3-[2-(trifluoromethoxy)phenyl]phenyl]acetamide (CID 71286035) is 2-(4-ethylsulfonylphenyl)-N-[2-(2-methylpyrimidin-4-yl)-3-[2-(trifluoromethoxy)phenyl]phenyl]acetamide.
What is the SMILES notation for 2-(4-ethylsulfonylphenyl)-N-[2-(2-methylpyrimidin-4-yl)-3-[2-(trifluoromethoxy)phenyl]phenyl]acetamide?
The canonical SMILES for 2-(4-ethylsulfonylphenyl)-N-[2-(2-methylpyrimidin-4-yl)-3-[2-(trifluoromethoxy)phenyl]phenyl]acetamide is CCS(=O)(=O)c1ccc(CC(=O)Nc2cccc(-c3ccccc3OC(F)(F)F)c2-c2ccnc(C)n2)cc1.
What is the InChIKey of 2-(4-ethylsulfonylphenyl)-N-[2-(2-methylpyrimidin-4-yl)-3-[2-(trifluoromethoxy)phenyl]phenyl]acetamide?
The InChIKey is BBQHLZMCRYSYRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N3O4S/c1-3-39(36,37)20-13-11-19(12-14-20)17-26(35)34-23-9-6-8-22(27(23)24-15-16-32-18(2)33-24)21-7-4-5-10-25(21)38-28(29,30)31/h4-16H,3,17H2,1-2H3,(H,34,35).
What are the key properties of 2-(4-ethylsulfonylphenyl)-N-[2-(2-methylpyrimidin-4-yl)-3-[2-(trifluoromethoxy)phenyl]phenyl]acetamide?
2-(4-ethylsulfonylphenyl)-N-[2-(2-methylpyrimidin-4-yl)-3-[2-(trifluoromethoxy)phenyl]phenyl]acetamide has a molecular weight of 555.58 g/mol, XLogP of 5.99, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylsulfonylphenyl)-N-[2-(2-methylpyrimidin-4-yl)-3-[2-(trifluoromethoxy)phenyl]phenyl]acetamide is sourced from PubChem (CID 71286035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).