2-(4-ethylsulfonylphenyl)-N-[3-(1-methylpyrazol-4-yl)-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide

C27H24F3N3O4S — CID 71286060

IUPAC2-(4-ethylsulfonylphenyl)-N-[3-(1-methylpyrazol-4-yl)-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccccc3OC(F)(F)F)c(-c3cnn(C)c3)c2)cc1
InChIInChI=1S/C27H24F3N3O4S/c1-3-38(35,36)21-11-8-18(9-12-21)14-26(34)32-20-10-13-22(24(15-20)19-16-31-33(2)17-19)23-6-4-5-7-25(23)37-27(28,29)30/h4-13,15-17H,3,14H2,1-2H3,(H,32,34)
InChIKeyWTPZFZIWOAXDMU-UHFFFAOYSA-N
MW543.57 g/mol
LogP5.63
Rot. Bonds8

About 2-(4-ethylsulfonylphenyl)-N-[3-(1-methylpyrazol-4-yl)-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide

2-(4-ethylsulfonylphenyl)-N-[3-(1-methylpyrazol-4-yl)-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide (PubChem CID 71286060) has the molecular formula C27H24F3N3O4S and a molecular weight of 543.57 g/mol. Its IUPAC name is 2-(4-ethylsulfonylphenyl)-N-[3-(1-methylpyrazol-4-yl)-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide.

Molecular Properties

Compound Name2-(4-ethylsulfonylphenyl)-N-[3-(1-methylpyrazol-4-yl)-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide
PubChem CID71286060
Molecular FormulaC27H24F3N3O4S
Molecular Weight543.57 g/mol
Exact Mass543.14
IUPAC Name2-(4-ethylsulfonylphenyl)-N-[3-(1-methylpyrazol-4-yl)-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccccc3OC(F)(F)F)c(-c3cnn(C)c3)c2)cc1
InChIInChI=1S/C27H24F3N3O4S/c1-3-38(35,36)21-11-8-18(9-12-21)14-26(34)32-20-10-13-22(24(15-20)19-16-31-33(2)17-19)23-6-4-5-7-25(23)37-27(28,29)30/h4-13,15-17H,3,14H2,1-2H3,(H,32,34)
InChIKeyWTPZFZIWOAXDMU-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-[3-(1-methylpyrazol-4-yl)-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide?
The IUPAC name of 2-(4-ethylsulfonylphenyl)-N-[3-(1-methylpyrazol-4-yl)-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide (CID 71286060) is 2-(4-ethylsulfonylphenyl)-N-[3-(1-methylpyrazol-4-yl)-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide.
What is the SMILES notation for 2-(4-ethylsulfonylphenyl)-N-[3-(1-methylpyrazol-4-yl)-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide?
The canonical SMILES for 2-(4-ethylsulfonylphenyl)-N-[3-(1-methylpyrazol-4-yl)-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide is CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccccc3OC(F)(F)F)c(-c3cnn(C)c3)c2)cc1.
What is the InChIKey of 2-(4-ethylsulfonylphenyl)-N-[3-(1-methylpyrazol-4-yl)-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide?
The InChIKey is WTPZFZIWOAXDMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N3O4S/c1-3-38(35,36)21-11-8-18(9-12-21)14-26(34)32-20-10-13-22(24(15-20)19-16-31-33(2)17-19)23-6-4-5-7-25(23)37-27(28,29)30/h4-13,15-17H,3,14H2,1-2H3,(H,32,34).
What are the key properties of 2-(4-ethylsulfonylphenyl)-N-[3-(1-methylpyrazol-4-yl)-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide?
2-(4-ethylsulfonylphenyl)-N-[3-(1-methylpyrazol-4-yl)-4-[2-(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-[3-(1-methylpyrazol-4-yl)-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide is sourced from PubChem (CID 71286060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).