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

C28H24F3N3O4S — CID 71290000

IUPAC2-(4-ethylsulfonylphenyl)-N-[3-(2-methylpyrimidin-4-yl)-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccccc3OC(F)(F)F)c(-c3ccnc(C)n3)c2)cc1
InChIInChI=1S/C28H24F3N3O4S/c1-3-39(36,37)21-11-8-19(9-12-21)16-27(35)34-20-10-13-22(24(17-20)25-14-15-32-18(2)33-25)23-6-4-5-7-26(23)38-28(29,30)31/h4-15,17H,3,16H2,1-2H3,(H,34,35)
InChIKeyXNUGAGLATJBRGN-UHFFFAOYSA-N
MW555.58 g/mol
LogP5.99
Rot. Bonds8

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

2-(4-ethylsulfonylphenyl)-N-[3-(2-methylpyrimidin-4-yl)-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide (PubChem CID 71290000) has the molecular formula C28H24F3N3O4S and a molecular weight of 555.58 g/mol. Its IUPAC name is 2-(4-ethylsulfonylphenyl)-N-[3-(2-methylpyrimidin-4-yl)-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide.

Molecular Properties

Compound Name2-(4-ethylsulfonylphenyl)-N-[3-(2-methylpyrimidin-4-yl)-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide
PubChem CID71290000
Molecular FormulaC28H24F3N3O4S
Molecular Weight555.58 g/mol
Exact Mass555.14
IUPAC Name2-(4-ethylsulfonylphenyl)-N-[3-(2-methylpyrimidin-4-yl)-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccccc3OC(F)(F)F)c(-c3ccnc(C)n3)c2)cc1
InChIInChI=1S/C28H24F3N3O4S/c1-3-39(36,37)21-11-8-19(9-12-21)16-27(35)34-20-10-13-22(24(17-20)25-14-15-32-18(2)33-25)23-6-4-5-7-26(23)38-28(29,30)31/h4-15,17H,3,16H2,1-2H3,(H,34,35)
InChIKeyXNUGAGLATJBRGN-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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Related Compounds

2-(4-ethylsulfonylphenyl)-N-[3-pyrimidin-5-yl-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide
CID 71283954
N-[2-fluoro-4-(13-imino-13-oxo-13lambda6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-1-(3-methoxyphenyl)cyclopropane-1-carboxamide
CID 58752048
2-(2,4-difluorophenoxy)-N-(4-methylpyrimidin-2-yl)-2-(4-methylsulfonylphenyl)propanamide
CID 67486057
2-(4-ethylsulfonylphenyl)-N-[6-methyl-5-[2-(trifluoromethoxy)phenyl]pyridin-2-yl]acetamide
CID 71283893
2-(4-ethylsulfonylphenyl)-N-[5-[2-(trifluoromethoxy)phenyl]pyrazin-2-yl]acetamide
CID 71283929
2-(4-ethylsulfonylphenyl)-N-[2-[2-(trifluoromethoxy)phenyl]pyrimidin-5-yl]acetamide
CID 71284020
2-(4-ethylsulfonylphenyl)-N-[3-(2-methoxypyrimidin-5-yl)-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide
CID 71284031
2-(4-ethylsulfonylphenyl)-N-[6-ethyl-5-[2-(trifluoromethoxy)phenyl]pyridin-2-yl]acetamide
CID 71285659
2-(4-ethylsulfonylphenyl)-N-[3-(1-methylpyrazol-3-yl)-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide
CID 71285811
2-(4-ethylsulfonylphenyl)-N-[3-pyridin-4-yl-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide
CID 71285889
2-(4-ethylsulfonylphenyl)-N-[3-pyridin-2-yl-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide
CID 71285897
2-(4-ethylsulfonylphenyl)-N-[3-(2-methylpyrazol-3-yl)-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide
CID 71285904

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylsulfonylphenyl)-N-[3-(2-methylpyrimidin-4-yl)-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide?
The IUPAC name of 2-(4-ethylsulfonylphenyl)-N-[3-(2-methylpyrimidin-4-yl)-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide (CID 71290000) is 2-(4-ethylsulfonylphenyl)-N-[3-(2-methylpyrimidin-4-yl)-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide.
What is the SMILES notation for 2-(4-ethylsulfonylphenyl)-N-[3-(2-methylpyrimidin-4-yl)-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide?
The canonical SMILES for 2-(4-ethylsulfonylphenyl)-N-[3-(2-methylpyrimidin-4-yl)-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide is CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccccc3OC(F)(F)F)c(-c3ccnc(C)n3)c2)cc1.
What is the InChIKey of 2-(4-ethylsulfonylphenyl)-N-[3-(2-methylpyrimidin-4-yl)-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide?
The InChIKey is XNUGAGLATJBRGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N3O4S/c1-3-39(36,37)21-11-8-19(9-12-21)16-27(35)34-20-10-13-22(24(17-20)25-14-15-32-18(2)33-25)23-6-4-5-7-26(23)38-28(29,30)31/h4-15,17H,3,16H2,1-2H3,(H,34,35).
What are the key properties of 2-(4-ethylsulfonylphenyl)-N-[3-(2-methylpyrimidin-4-yl)-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide?
2-(4-ethylsulfonylphenyl)-N-[3-(2-methylpyrimidin-4-yl)-4-[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-[3-(2-methylpyrimidin-4-yl)-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide is sourced from PubChem (CID 71290000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).