2-(4-ethylsulfonylphenyl)-N-[3-(2-methyl-4-pyridinyl)-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide

C29H25F3N2O4S — CID 71286018

IUPAC2-(4-ethylsulfonylphenyl)-N-[3-(2-methyl-4-pyridinyl)-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccccc3OC(F)(F)F)c(-c3ccnc(C)c3)c2)cc1
InChIInChI=1S/C29H25F3N2O4S/c1-3-39(36,37)23-11-8-20(9-12-23)17-28(35)34-22-10-13-24(26(18-22)21-14-15-33-19(2)16-21)25-6-4-5-7-27(25)38-29(30,31)32/h4-16,18H,3,17H2,1-2H3,(H,34,35)
InChIKeyQXKSHWNEUQSJRT-UHFFFAOYSA-N
MW554.59 g/mol
LogP6.60
Rot. Bonds8

About 2-(4-ethylsulfonylphenyl)-N-[3-(2-methyl-4-pyridinyl)-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide

2-(4-ethylsulfonylphenyl)-N-[3-(2-methyl-4-pyridinyl)-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide (PubChem CID 71286018) has the molecular formula C29H25F3N2O4S and a molecular weight of 554.59 g/mol. Its IUPAC name is 2-(4-ethylsulfonylphenyl)-N-[3-(2-methyl-4-pyridinyl)-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide.

Molecular Properties

Compound Name2-(4-ethylsulfonylphenyl)-N-[3-(2-methyl-4-pyridinyl)-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide
PubChem CID71286018
Molecular FormulaC29H25F3N2O4S
Molecular Weight554.59 g/mol
Exact Mass554.15
IUPAC Name2-(4-ethylsulfonylphenyl)-N-[3-(2-methyl-4-pyridinyl)-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccccc3OC(F)(F)F)c(-c3ccnc(C)c3)c2)cc1
InChIInChI=1S/C29H25F3N2O4S/c1-3-39(36,37)23-11-8-20(9-12-23)17-28(35)34-22-10-13-24(26(18-22)21-14-15-33-19(2)16-21)25-6-4-5-7-27(25)38-29(30,31)32/h4-16,18H,3,17H2,1-2H3,(H,34,35)
InChIKeyQXKSHWNEUQSJRT-UHFFFAOYSA-N
XLogP6.60
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.59
LogP ≤ 56.60
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-(2-methyl-4-pyridinyl)-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide?
The IUPAC name of 2-(4-ethylsulfonylphenyl)-N-[3-(2-methyl-4-pyridinyl)-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide (CID 71286018) is 2-(4-ethylsulfonylphenyl)-N-[3-(2-methyl-4-pyridinyl)-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide.
What is the SMILES notation for 2-(4-ethylsulfonylphenyl)-N-[3-(2-methyl-4-pyridinyl)-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide?
The canonical SMILES for 2-(4-ethylsulfonylphenyl)-N-[3-(2-methyl-4-pyridinyl)-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide is CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccccc3OC(F)(F)F)c(-c3ccnc(C)c3)c2)cc1.
What is the InChIKey of 2-(4-ethylsulfonylphenyl)-N-[3-(2-methyl-4-pyridinyl)-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide?
The InChIKey is QXKSHWNEUQSJRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3N2O4S/c1-3-39(36,37)23-11-8-20(9-12-23)17-28(35)34-22-10-13-24(26(18-22)21-14-15-33-19(2)16-21)25-6-4-5-7-27(25)38-29(30,31)32/h4-16,18H,3,17H2,1-2H3,(H,34,35).
What are the key properties of 2-(4-ethylsulfonylphenyl)-N-[3-(2-methyl-4-pyridinyl)-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide?
2-(4-ethylsulfonylphenyl)-N-[3-(2-methyl-4-pyridinyl)-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide has a molecular weight of 554.59 g/mol, XLogP of 6.60, 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-(2-methyl-4-pyridinyl)-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide is sourced from PubChem (CID 71286018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).