4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methyl-N-(2-methylsulfonylphenyl)benzamide

C22H15ClF3N3O3S — CID 68603129

IUPAC4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methyl-N-(2-methylsulfonylphenyl)benzamide
SMILESCN(C(=O)c1ccc(Cl)c(-c2cnc(C(F)(F)F)cc2C#N)c1)c1ccccc1S(C)(=O)=O
InChIInChI=1S/C22H15ClF3N3O3S/c1-29(18-5-3-4-6-19(18)33(2,31)32)21(30)13-7-8-17(23)15(9-13)16-12-28-20(22(24,25)26)10-14(16)11-27/h3-10,12H,1-2H3
InChIKeyODBIVZIMXDOOSW-UHFFFAOYSA-N
MW493.89 g/mol
LogP4.97
Rot. Bonds4

About 4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methyl-N-(2-methylsulfonylphenyl)benzamide

4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methyl-N-(2-methylsulfonylphenyl)benzamide (PubChem CID 68603129) has the molecular formula C22H15ClF3N3O3S and a molecular weight of 493.89 g/mol. Its IUPAC name is 4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methyl-N-(2-methylsulfonylphenyl)benzamide.

Molecular Properties

Compound Name4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methyl-N-(2-methylsulfonylphenyl)benzamide
PubChem CID68603129
Molecular FormulaC22H15ClF3N3O3S
Molecular Weight493.89 g/mol
Exact Mass493.05
IUPAC Name4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methyl-N-(2-methylsulfonylphenyl)benzamide
SMILESCN(C(=O)c1ccc(Cl)c(-c2cnc(C(F)(F)F)cc2C#N)c1)c1ccccc1S(C)(=O)=O
InChIInChI=1S/C22H15ClF3N3O3S/c1-29(18-5-3-4-6-19(18)33(2,31)32)21(30)13-7-8-17(23)15(9-13)16-12-28-20(22(24,25)26)10-14(16)11-27/h3-10,12H,1-2H3
InChIKeyODBIVZIMXDOOSW-UHFFFAOYSA-N
XLogP4.97
TPSA91.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.89
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[[4-(2-Chloro-phenyl)-pyridin-3-yl]-(3-methanesulfonyl-5-trifluoromethyl-benzoyl)-amino]-acetic acid methyl ester
CID 70663165
N-[4-(2-Chloro-phenyl)-pyridin-3-yl]-3-methanesulfonyl-N-methyl-5-trifluoromethyl-benzamide
CID 70663342
N-[4-(2-Chloro-phenyl)-pyridin-3-yl]-N-(2-methanesulfonyl-ethyl)-3,5-bis-trifluoromethyl-benzamide
CID 86670734
N-[4-(2-Chloro-phenyl)-pyridin-3-yl]-N-cyanomethyl-3-methanesulfonyl-5-trifluoromethyl-benzamide
CID 86670813
N-[4-(2-Chloro-phenyl)-pyridin-3-yl]-3-methanesulfonyl-N-(2,2,2-trifluoro-ethyl)-5-trifluoromethyl-benzamide
CID 86670815
N-[4-(2-Chloro-phenyl)-6-methyl-pyridin-3-yl]-3-methanesulfonyl-N-(2,2,2-trifluoro-ethyl)-5-trifluoromethyl-benzamide
CID 86670819
N-[4-(2-Chloro-phenyl)-pyridin-3-yl]-3-methanesulfonyl-N-(2-methanesulfonyl-ethyl)-5-trifluoromethyl-benzamide
CID 70663260
US10385022, Example 296
CID 70663387
N-[6-Chloro-4-(5-fluoro-2-methyl-phenyl)-pyridin-3-yl]-3-methanesulfonyl-N-methyl-5-trifluoromethyl-benzamide
CID 86670811
N-(2-Chloro-[3,4']bipyridinyl-3'-yl)-3-methanesulfonyl-N-methyl-5-trifluoromethyl-benzamide
CID 86670825
2-Chloro-N-[4,4-difluoro-1-(6-trifluoromethyl-pyridin-3-yl)-cyclohexylmethyl]-4-methanesulfonyl-benzamide
CID 117870185
5-[[(4-Chlorophenyl)sulfonyl](2,5-difluorophenyl)methyl]-N,N,4-trimethylpyridine-2-carboxamide
CID 57736549

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methyl-N-(2-methylsulfonylphenyl)benzamide?
The IUPAC name of 4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methyl-N-(2-methylsulfonylphenyl)benzamide (CID 68603129) is 4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methyl-N-(2-methylsulfonylphenyl)benzamide.
What is the SMILES notation for 4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methyl-N-(2-methylsulfonylphenyl)benzamide?
The canonical SMILES for 4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methyl-N-(2-methylsulfonylphenyl)benzamide is CN(C(=O)c1ccc(Cl)c(-c2cnc(C(F)(F)F)cc2C#N)c1)c1ccccc1S(C)(=O)=O.
What is the InChIKey of 4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methyl-N-(2-methylsulfonylphenyl)benzamide?
The InChIKey is ODBIVZIMXDOOSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF3N3O3S/c1-29(18-5-3-4-6-19(18)33(2,31)32)21(30)13-7-8-17(23)15(9-13)16-12-28-20(22(24,25)26)10-14(16)11-27/h3-10,12H,1-2H3.
What are the key properties of 4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methyl-N-(2-methylsulfonylphenyl)benzamide?
4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methyl-N-(2-methylsulfonylphenyl)benzamide has a molecular weight of 493.89 g/mol, XLogP of 4.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methyl-N-(2-methylsulfonylphenyl)benzamide is sourced from PubChem (CID 68603129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).