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

C28H23F3N2O4S — CID 72547605

IUPAC2-(4-ethylsulfonylphenyl)-N-[4-pyridin-4-yl-3-[3-(trifluoromethyl)phenoxy]phenyl]acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccncc3)c(Oc3cccc(C(F)(F)F)c3)c2)cc1
InChIInChI=1S/C28H23F3N2O4S/c1-2-38(35,36)24-9-6-19(7-10-24)16-27(34)33-22-8-11-25(20-12-14-32-15-13-20)26(18-22)37-23-5-3-4-21(17-23)28(29,30)31/h3-15,17-18H,2,16H2,1H3,(H,33,34)
InChIKeyZKGXRQOWXUMIRA-UHFFFAOYSA-N
MW540.56 g/mol
LogP6.53
Rot. Bonds8

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

2-(4-ethylsulfonylphenyl)-N-[4-pyridin-4-yl-3-[3-(trifluoromethyl)phenoxy]phenyl]acetamide (PubChem CID 72547605) has the molecular formula C28H23F3N2O4S and a molecular weight of 540.56 g/mol. Its IUPAC name is 2-(4-ethylsulfonylphenyl)-N-[4-pyridin-4-yl-3-[3-(trifluoromethyl)phenoxy]phenyl]acetamide.

Molecular Properties

Compound Name2-(4-ethylsulfonylphenyl)-N-[4-pyridin-4-yl-3-[3-(trifluoromethyl)phenoxy]phenyl]acetamide
PubChem CID72547605
Molecular FormulaC28H23F3N2O4S
Molecular Weight540.56 g/mol
Exact Mass540.13
IUPAC Name2-(4-ethylsulfonylphenyl)-N-[4-pyridin-4-yl-3-[3-(trifluoromethyl)phenoxy]phenyl]acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccncc3)c(Oc3cccc(C(F)(F)F)c3)c2)cc1
InChIInChI=1S/C28H23F3N2O4S/c1-2-38(35,36)24-9-6-19(7-10-24)16-27(34)33-22-8-11-25(20-12-14-32-15-13-20)26(18-22)37-23-5-3-4-21(17-23)28(29,30)31/h3-15,17-18H,2,16H2,1H3,(H,33,34)
InChIKeyZKGXRQOWXUMIRA-UHFFFAOYSA-N
XLogP6.53
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 ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-ethylsulfonylphenyl)-N-[6-[2-(trifluoromethoxy)phenyl]-3-pyridinyl]acetamide
CID 71285842
N-[3-[(4-methylsulfonylphenyl)methoxy]phenyl]-1-pyridin-4-ylpiperidine-4-carboxamide
CID 72712060
US9663529, Example I-25
CID 121363940
US9663529, Example I-40
CID 121363945
US9663529, Example I-20
CID 90466679
US9663529, Example I-29
CID 121363928
US9663529, Example I-43
CID 121363971
4-tert-butyl-N-(3-methylsulfonylphenyl)-2-[3-(trifluoromethyl)pyridin-2-yl]oxybenzamide
CID 25261139
N-[4-(benzenesulfonyl)-2-methyl-3-oxobutan-2-yl]-1-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]naphthalene-2-carboxamide
CID 58370255
3-(methylsulfonylmethyl)-N-[4-(2-phenylmethoxyphenyl)-3-pyridinyl]-5-(trifluoromethyl)benzamide
CID 68294061
N-[4-(4-fluoro-2-phenylmethoxyphenyl)-3-pyridinyl]-3-(methylsulfonylmethyl)-5-(trifluoromethyl)benzamide
CID 68294070
N-[3-(6-cyanopyridin-2-yl)-4-[2-(trifluoromethoxy)phenyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 71283987

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylsulfonylphenyl)-N-[4-pyridin-4-yl-3-[3-(trifluoromethyl)phenoxy]phenyl]acetamide?
The IUPAC name of 2-(4-ethylsulfonylphenyl)-N-[4-pyridin-4-yl-3-[3-(trifluoromethyl)phenoxy]phenyl]acetamide (CID 72547605) is 2-(4-ethylsulfonylphenyl)-N-[4-pyridin-4-yl-3-[3-(trifluoromethyl)phenoxy]phenyl]acetamide.
What is the SMILES notation for 2-(4-ethylsulfonylphenyl)-N-[4-pyridin-4-yl-3-[3-(trifluoromethyl)phenoxy]phenyl]acetamide?
The canonical SMILES for 2-(4-ethylsulfonylphenyl)-N-[4-pyridin-4-yl-3-[3-(trifluoromethyl)phenoxy]phenyl]acetamide is CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccncc3)c(Oc3cccc(C(F)(F)F)c3)c2)cc1.
What is the InChIKey of 2-(4-ethylsulfonylphenyl)-N-[4-pyridin-4-yl-3-[3-(trifluoromethyl)phenoxy]phenyl]acetamide?
The InChIKey is ZKGXRQOWXUMIRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N2O4S/c1-2-38(35,36)24-9-6-19(7-10-24)16-27(34)33-22-8-11-25(20-12-14-32-15-13-20)26(18-22)37-23-5-3-4-21(17-23)28(29,30)31/h3-15,17-18H,2,16H2,1H3,(H,33,34).
What are the key properties of 2-(4-ethylsulfonylphenyl)-N-[4-pyridin-4-yl-3-[3-(trifluoromethyl)phenoxy]phenyl]acetamide?
2-(4-ethylsulfonylphenyl)-N-[4-pyridin-4-yl-3-[3-(trifluoromethyl)phenoxy]phenyl]acetamide has a molecular weight of 540.56 g/mol, XLogP of 6.53, 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-[4-pyridin-4-yl-3-[3-(trifluoromethyl)phenoxy]phenyl]acetamide is sourced from PubChem (CID 72547605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).