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

C21H18F3N3O4S — CID 71284020

IUPAC2-(4-ethylsulfonylphenyl)-N-[2-[2-(trifluoromethoxy)phenyl]pyrimidin-5-yl]acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2cnc(-c3ccccc3OC(F)(F)F)nc2)cc1
InChIInChI=1S/C21H18F3N3O4S/c1-2-32(29,30)16-9-7-14(8-10-16)11-19(28)27-15-12-25-20(26-13-15)17-5-3-4-6-18(17)31-21(22,23)24/h3-10,12-13H,2,11H2,1H3,(H,27,28)
InChIKeyJXUGZVBMPJGRFE-UHFFFAOYSA-N
MW465.45 g/mol
LogP4.02
Rot. Bonds7

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

2-(4-ethylsulfonylphenyl)-N-[2-[2-(trifluoromethoxy)phenyl]pyrimidin-5-yl]acetamide (PubChem CID 71284020) has the molecular formula C21H18F3N3O4S and a molecular weight of 465.45 g/mol. Its IUPAC name is 2-(4-ethylsulfonylphenyl)-N-[2-[2-(trifluoromethoxy)phenyl]pyrimidin-5-yl]acetamide.

Molecular Properties

Compound Name2-(4-ethylsulfonylphenyl)-N-[2-[2-(trifluoromethoxy)phenyl]pyrimidin-5-yl]acetamide
PubChem CID71284020
Molecular FormulaC21H18F3N3O4S
Molecular Weight465.45 g/mol
Exact Mass465.10
IUPAC Name2-(4-ethylsulfonylphenyl)-N-[2-[2-(trifluoromethoxy)phenyl]pyrimidin-5-yl]acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2cnc(-c3ccccc3OC(F)(F)F)nc2)cc1
InChIInChI=1S/C21H18F3N3O4S/c1-2-32(29,30)16-9-7-14(8-10-16)11-19(28)27-15-12-25-20(26-13-15)17-5-3-4-6-18(17)31-21(22,23)24/h3-10,12-13H,2,11H2,1H3,(H,27,28)
InChIKeyJXUGZVBMPJGRFE-UHFFFAOYSA-N
XLogP4.02
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.45
LogP ≤ 54.02
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-(trifluoromethoxy)phenyl]pyrimidin-5-yl]acetamide?
The IUPAC name of 2-(4-ethylsulfonylphenyl)-N-[2-[2-(trifluoromethoxy)phenyl]pyrimidin-5-yl]acetamide (CID 71284020) is 2-(4-ethylsulfonylphenyl)-N-[2-[2-(trifluoromethoxy)phenyl]pyrimidin-5-yl]acetamide.
What is the SMILES notation for 2-(4-ethylsulfonylphenyl)-N-[2-[2-(trifluoromethoxy)phenyl]pyrimidin-5-yl]acetamide?
The canonical SMILES for 2-(4-ethylsulfonylphenyl)-N-[2-[2-(trifluoromethoxy)phenyl]pyrimidin-5-yl]acetamide is CCS(=O)(=O)c1ccc(CC(=O)Nc2cnc(-c3ccccc3OC(F)(F)F)nc2)cc1.
What is the InChIKey of 2-(4-ethylsulfonylphenyl)-N-[2-[2-(trifluoromethoxy)phenyl]pyrimidin-5-yl]acetamide?
The InChIKey is JXUGZVBMPJGRFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O4S/c1-2-32(29,30)16-9-7-14(8-10-16)11-19(28)27-15-12-25-20(26-13-15)17-5-3-4-6-18(17)31-21(22,23)24/h3-10,12-13H,2,11H2,1H3,(H,27,28).
What are the key properties of 2-(4-ethylsulfonylphenyl)-N-[2-[2-(trifluoromethoxy)phenyl]pyrimidin-5-yl]acetamide?
2-(4-ethylsulfonylphenyl)-N-[2-[2-(trifluoromethoxy)phenyl]pyrimidin-5-yl]acetamide has a molecular weight of 465.45 g/mol, XLogP of 4.02, 7 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-(trifluoromethoxy)phenyl]pyrimidin-5-yl]acetamide is sourced from PubChem (CID 71284020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).