N-[3-(6-cyano-2-pyridinyl)-4-[2-(trifluoromethoxy)phenyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide

C29H22F3N3O4S — CID 71283987

IUPACN-[3-(6-cyano-2-pyridinyl)-4-[2-(trifluoromethoxy)phenyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccccc3OC(F)(F)F)c(-c3cccc(C#N)n3)c2)cc1
InChIInChI=1S/C29H22F3N3O4S/c1-2-40(37,38)22-13-10-19(11-14-22)16-28(36)35-20-12-15-23(24-7-3-4-9-27(24)39-29(30,31)32)25(17-20)26-8-5-6-21(18-33)34-26/h3-15,17H,2,16H2,1H3,(H,35,36)
InChIKeyOLJJEUMEFVGUAD-UHFFFAOYSA-N
MW565.57 g/mol
LogP6.16
Rot. Bonds8

About N-[3-(6-cyano-2-pyridinyl)-4-[2-(trifluoromethoxy)phenyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide

N-[3-(6-cyano-2-pyridinyl)-4-[2-(trifluoromethoxy)phenyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide (PubChem CID 71283987) has the molecular formula C29H22F3N3O4S and a molecular weight of 565.57 g/mol. Its IUPAC name is N-[3-(6-cyano-2-pyridinyl)-4-[2-(trifluoromethoxy)phenyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide.

Molecular Properties

Compound NameN-[3-(6-cyano-2-pyridinyl)-4-[2-(trifluoromethoxy)phenyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide
PubChem CID71283987
Molecular FormulaC29H22F3N3O4S
Molecular Weight565.57 g/mol
Exact Mass565.13
IUPAC NameN-[3-(6-cyano-2-pyridinyl)-4-[2-(trifluoromethoxy)phenyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccccc3OC(F)(F)F)c(-c3cccc(C#N)n3)c2)cc1
InChIInChI=1S/C29H22F3N3O4S/c1-2-40(37,38)22-13-10-19(11-14-22)16-28(36)35-20-12-15-23(24-7-3-4-9-27(24)39-29(30,31)32)25(17-20)26-8-5-6-21(18-33)34-26/h3-15,17H,2,16H2,1H3,(H,35,36)
InChIKeyOLJJEUMEFVGUAD-UHFFFAOYSA-N
XLogP6.16
TPSA109.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.57
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-(6-cyano-2-pyridinyl)-4-[2-(trifluoromethoxy)phenyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide?
The IUPAC name of N-[3-(6-cyano-2-pyridinyl)-4-[2-(trifluoromethoxy)phenyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide (CID 71283987) is N-[3-(6-cyano-2-pyridinyl)-4-[2-(trifluoromethoxy)phenyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide.
What is the SMILES notation for N-[3-(6-cyano-2-pyridinyl)-4-[2-(trifluoromethoxy)phenyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide?
The canonical SMILES for N-[3-(6-cyano-2-pyridinyl)-4-[2-(trifluoromethoxy)phenyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide is CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccccc3OC(F)(F)F)c(-c3cccc(C#N)n3)c2)cc1.
What is the InChIKey of N-[3-(6-cyano-2-pyridinyl)-4-[2-(trifluoromethoxy)phenyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide?
The InChIKey is OLJJEUMEFVGUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F3N3O4S/c1-2-40(37,38)22-13-10-19(11-14-22)16-28(36)35-20-12-15-23(24-7-3-4-9-27(24)39-29(30,31)32)25(17-20)26-8-5-6-21(18-33)34-26/h3-15,17H,2,16H2,1H3,(H,35,36).
What are the key properties of N-[3-(6-cyano-2-pyridinyl)-4-[2-(trifluoromethoxy)phenyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide?
N-[3-(6-cyano-2-pyridinyl)-4-[2-(trifluoromethoxy)phenyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide has a molecular weight of 565.57 g/mol, XLogP of 6.16, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6-cyano-2-pyridinyl)-4-[2-(trifluoromethoxy)phenyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide is sourced from PubChem (CID 71283987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).