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

C28H23F3N2O4S — CID 71285889

IUPAC2-(4-ethylsulfonylphenyl)-N-[3-pyridin-4-yl-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccccc3OC(F)(F)F)c(-c3ccncc3)c2)cc1
InChIInChI=1S/C28H23F3N2O4S/c1-2-38(35,36)22-10-7-19(8-11-22)17-27(34)33-21-9-12-23(25(18-21)20-13-15-32-16-14-20)24-5-3-4-6-26(24)37-28(29,30)31/h3-16,18H,2,17H2,1H3,(H,33,34)
InChIKeyPLHZHHFDHLCBJS-UHFFFAOYSA-N
MW540.56 g/mol
LogP6.29
Rot. Bonds8

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

2-(4-ethylsulfonylphenyl)-N-[3-pyridin-4-yl-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide (PubChem CID 71285889) has the molecular formula C28H23F3N2O4S and a molecular weight of 540.56 g/mol. Its IUPAC name is 2-(4-ethylsulfonylphenyl)-N-[3-pyridin-4-yl-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide.

Molecular Properties

Compound Name2-(4-ethylsulfonylphenyl)-N-[3-pyridin-4-yl-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide
PubChem CID71285889
Molecular FormulaC28H23F3N2O4S
Molecular Weight540.56 g/mol
Exact Mass540.13
IUPAC Name2-(4-ethylsulfonylphenyl)-N-[3-pyridin-4-yl-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccccc3OC(F)(F)F)c(-c3ccncc3)c2)cc1
InChIInChI=1S/C28H23F3N2O4S/c1-2-38(35,36)22-10-7-19(8-11-22)17-27(34)33-21-9-12-23(25(18-21)20-13-15-32-16-14-20)24-5-3-4-6-26(24)37-28(29,30)31/h3-16,18H,2,17H2,1H3,(H,33,34)
InChIKeyPLHZHHFDHLCBJS-UHFFFAOYSA-N
XLogP6.29
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.56
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylsulfonylphenyl)-N-[3-pyridin-4-yl-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide?
The IUPAC name of 2-(4-ethylsulfonylphenyl)-N-[3-pyridin-4-yl-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide (CID 71285889) is 2-(4-ethylsulfonylphenyl)-N-[3-pyridin-4-yl-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide.
What is the SMILES notation for 2-(4-ethylsulfonylphenyl)-N-[3-pyridin-4-yl-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide?
The canonical SMILES for 2-(4-ethylsulfonylphenyl)-N-[3-pyridin-4-yl-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide is CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccccc3OC(F)(F)F)c(-c3ccncc3)c2)cc1.
What is the InChIKey of 2-(4-ethylsulfonylphenyl)-N-[3-pyridin-4-yl-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide?
The InChIKey is PLHZHHFDHLCBJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N2O4S/c1-2-38(35,36)22-10-7-19(8-11-22)17-27(34)33-21-9-12-23(25(18-21)20-13-15-32-16-14-20)24-5-3-4-6-26(24)37-28(29,30)31/h3-16,18H,2,17H2,1H3,(H,33,34).
What are the key properties of 2-(4-ethylsulfonylphenyl)-N-[3-pyridin-4-yl-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide?
2-(4-ethylsulfonylphenyl)-N-[3-pyridin-4-yl-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide has a molecular weight of 540.56 g/mol, XLogP of 6.29, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylsulfonylphenyl)-N-[3-pyridin-4-yl-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide is sourced from PubChem (CID 71285889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).