2-(4-ethylsulfonylphenyl)-N-[4-[2-(1-methylpyrazol-4-yl)-6-(trifluoromethoxy)phenyl]phenyl]acetamide

C27H24F3N3O4S — CID 71285875

IUPAC2-(4-ethylsulfonylphenyl)-N-[4-[2-(1-methylpyrazol-4-yl)-6-(trifluoromethoxy)phenyl]phenyl]acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3c(OC(F)(F)F)cccc3-c3cnn(C)c3)cc2)cc1
InChIInChI=1S/C27H24F3N3O4S/c1-3-38(35,36)22-13-7-18(8-14-22)15-25(34)32-21-11-9-19(10-12-21)26-23(20-16-31-33(2)17-20)5-4-6-24(26)37-27(28,29)30/h4-14,16-17H,3,15H2,1-2H3,(H,32,34)
InChIKeyZILFSPSAPGFQID-UHFFFAOYSA-N
MW543.57 g/mol
LogP5.63
Rot. Bonds8

About 2-(4-ethylsulfonylphenyl)-N-[4-[2-(1-methylpyrazol-4-yl)-6-(trifluoromethoxy)phenyl]phenyl]acetamide

2-(4-ethylsulfonylphenyl)-N-[4-[2-(1-methylpyrazol-4-yl)-6-(trifluoromethoxy)phenyl]phenyl]acetamide (PubChem CID 71285875) has the molecular formula C27H24F3N3O4S and a molecular weight of 543.57 g/mol. Its IUPAC name is 2-(4-ethylsulfonylphenyl)-N-[4-[2-(1-methylpyrazol-4-yl)-6-(trifluoromethoxy)phenyl]phenyl]acetamide.

Molecular Properties

Compound Name2-(4-ethylsulfonylphenyl)-N-[4-[2-(1-methylpyrazol-4-yl)-6-(trifluoromethoxy)phenyl]phenyl]acetamide
PubChem CID71285875
Molecular FormulaC27H24F3N3O4S
Molecular Weight543.57 g/mol
Exact Mass543.14
IUPAC Name2-(4-ethylsulfonylphenyl)-N-[4-[2-(1-methylpyrazol-4-yl)-6-(trifluoromethoxy)phenyl]phenyl]acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3c(OC(F)(F)F)cccc3-c3cnn(C)c3)cc2)cc1
InChIInChI=1S/C27H24F3N3O4S/c1-3-38(35,36)22-13-7-18(8-14-22)15-25(34)32-21-11-9-19(10-12-21)26-23(20-16-31-33(2)17-20)5-4-6-24(26)37-27(28,29)30/h4-14,16-17H,3,15H2,1-2H3,(H,32,34)
InChIKeyZILFSPSAPGFQID-UHFFFAOYSA-N
XLogP5.63
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.57
LogP ≤ 55.63
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-[4-[2-(1-methylpyrazol-4-yl)-6-(trifluoromethoxy)phenyl]phenyl]acetamide?
The IUPAC name of 2-(4-ethylsulfonylphenyl)-N-[4-[2-(1-methylpyrazol-4-yl)-6-(trifluoromethoxy)phenyl]phenyl]acetamide (CID 71285875) is 2-(4-ethylsulfonylphenyl)-N-[4-[2-(1-methylpyrazol-4-yl)-6-(trifluoromethoxy)phenyl]phenyl]acetamide.
What is the SMILES notation for 2-(4-ethylsulfonylphenyl)-N-[4-[2-(1-methylpyrazol-4-yl)-6-(trifluoromethoxy)phenyl]phenyl]acetamide?
The canonical SMILES for 2-(4-ethylsulfonylphenyl)-N-[4-[2-(1-methylpyrazol-4-yl)-6-(trifluoromethoxy)phenyl]phenyl]acetamide is CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3c(OC(F)(F)F)cccc3-c3cnn(C)c3)cc2)cc1.
What is the InChIKey of 2-(4-ethylsulfonylphenyl)-N-[4-[2-(1-methylpyrazol-4-yl)-6-(trifluoromethoxy)phenyl]phenyl]acetamide?
The InChIKey is ZILFSPSAPGFQID-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N3O4S/c1-3-38(35,36)22-13-7-18(8-14-22)15-25(34)32-21-11-9-19(10-12-21)26-23(20-16-31-33(2)17-20)5-4-6-24(26)37-27(28,29)30/h4-14,16-17H,3,15H2,1-2H3,(H,32,34).
What are the key properties of 2-(4-ethylsulfonylphenyl)-N-[4-[2-(1-methylpyrazol-4-yl)-6-(trifluoromethoxy)phenyl]phenyl]acetamide?
2-(4-ethylsulfonylphenyl)-N-[4-[2-(1-methylpyrazol-4-yl)-6-(trifluoromethoxy)phenyl]phenyl]acetamide has a molecular weight of 543.57 g/mol, XLogP of 5.63, 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-[4-[2-(1-methylpyrazol-4-yl)-6-(trifluoromethoxy)phenyl]phenyl]acetamide is sourced from PubChem (CID 71285875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).