2-(4-ethylsulfonylphenyl)-N-[3-pyrimidin-5-yloxy-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide

C27H22F3N3O5S — CID 71289907

IUPAC2-(4-ethylsulfonylphenyl)-N-[3-pyrimidin-5-yloxy-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccccc3OC(F)(F)F)c(Oc3cncnc3)c2)cc1
InChIInChI=1S/C27H22F3N3O5S/c1-2-39(35,36)21-10-7-18(8-11-21)13-26(34)33-19-9-12-23(25(14-19)37-20-15-31-17-32-16-20)22-5-3-4-6-24(22)38-27(28,29)30/h3-12,14-17H,2,13H2,1H3,(H,33,34)
InChIKeyUUYCDJFWPBNIJS-UHFFFAOYSA-N
MW557.55 g/mol
LogP5.81
Rot. Bonds9

About 2-(4-ethylsulfonylphenyl)-N-[3-pyrimidin-5-yloxy-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide

2-(4-ethylsulfonylphenyl)-N-[3-pyrimidin-5-yloxy-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide (PubChem CID 71289907) has the molecular formula C27H22F3N3O5S and a molecular weight of 557.55 g/mol. Its IUPAC name is 2-(4-ethylsulfonylphenyl)-N-[3-pyrimidin-5-yloxy-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide.

Molecular Properties

Compound Name2-(4-ethylsulfonylphenyl)-N-[3-pyrimidin-5-yloxy-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide
PubChem CID71289907
Molecular FormulaC27H22F3N3O5S
Molecular Weight557.55 g/mol
Exact Mass557.12
IUPAC Name2-(4-ethylsulfonylphenyl)-N-[3-pyrimidin-5-yloxy-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccccc3OC(F)(F)F)c(Oc3cncnc3)c2)cc1
InChIInChI=1S/C27H22F3N3O5S/c1-2-39(35,36)21-10-7-18(8-11-21)13-26(34)33-19-9-12-23(25(14-19)37-20-15-31-17-32-16-20)22-5-3-4-6-24(22)38-27(28,29)30/h3-12,14-17H,2,13H2,1H3,(H,33,34)
InChIKeyUUYCDJFWPBNIJS-UHFFFAOYSA-N
XLogP5.81
TPSA107.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.55
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-ethylsulfonylphenyl)-N-[3-pyrimidin-5-yl-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide
CID 71283954
N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-3-methylsulfonylbenzamide
CID 58337478
3-(dimethylsulfamoyl)-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide
CID 58337637
2-(2,4-difluorophenoxy)-N-(4-methylpyrimidin-2-yl)-2-(4-methylsulfonylphenyl)propanamide
CID 67486057
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-[2-(2-methylpyrimidin-4-yl)-3-[2-(trifluoromethoxy)phenyl]phenyl]acetamide
CID 71286035
2-(4-ethylsulfonylphenyl)-N-[3-(2-methylpyrimidin-5-yl)-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide
CID 71289944
2-(4-ethylsulfonylphenyl)-N-[3-(2-methylpyrimidin-4-yl)-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide
CID 71290000
2-(4-ethylsulfonylphenyl)-N-[3-(3-fluorophenoxy)-4-pyridin-3-ylphenyl]acetamide
CID 72545209
2-(4-ethylsulfonylphenyl)-N-[3-(3-fluorophenoxy)-4-(2-fluoro-4-pyridinyl)phenyl]acetamide
CID 72547603
2-(4-ethylsulfonylphenyl)-N-[4-pyridin-4-yl-3-[3-(trifluoromethyl)phenoxy]phenyl]acetamide
CID 72547605

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylsulfonylphenyl)-N-[3-pyrimidin-5-yloxy-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide?
The IUPAC name of 2-(4-ethylsulfonylphenyl)-N-[3-pyrimidin-5-yloxy-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide (CID 71289907) is 2-(4-ethylsulfonylphenyl)-N-[3-pyrimidin-5-yloxy-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide.
What is the SMILES notation for 2-(4-ethylsulfonylphenyl)-N-[3-pyrimidin-5-yloxy-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide?
The canonical SMILES for 2-(4-ethylsulfonylphenyl)-N-[3-pyrimidin-5-yloxy-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide is CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccccc3OC(F)(F)F)c(Oc3cncnc3)c2)cc1.
What is the InChIKey of 2-(4-ethylsulfonylphenyl)-N-[3-pyrimidin-5-yloxy-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide?
The InChIKey is UUYCDJFWPBNIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N3O5S/c1-2-39(35,36)21-10-7-18(8-11-21)13-26(34)33-19-9-12-23(25(14-19)37-20-15-31-17-32-16-20)22-5-3-4-6-24(22)38-27(28,29)30/h3-12,14-17H,2,13H2,1H3,(H,33,34).
What are the key properties of 2-(4-ethylsulfonylphenyl)-N-[3-pyrimidin-5-yloxy-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide?
2-(4-ethylsulfonylphenyl)-N-[3-pyrimidin-5-yloxy-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide has a molecular weight of 557.55 g/mol, XLogP of 5.81, 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-pyrimidin-5-yloxy-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide is sourced from PubChem (CID 71289907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).