N-[4-(2-methylphenyl)-3-pyridinyl]-2-(methylsulfonylmethyl)-6-(trifluoromethyl)pyridine-4-carboxamide

C21H18F3N3O3S — CID 123139726

IUPACN-[4-(2-methylphenyl)-3-pyridinyl]-2-(methylsulfonylmethyl)-6-(trifluoromethyl)pyridine-4-carboxamide
SMILESCc1ccccc1-c1ccncc1NC(=O)c1cc(CS(C)(=O)=O)nc(C(F)(F)F)c1
InChIInChI=1S/C21H18F3N3O3S/c1-13-5-3-4-6-16(13)17-7-8-25-11-18(17)27-20(28)14-9-15(12-31(2,29)30)26-19(10-14)21(22,23)24/h3-11H,12H2,1-2H3,(H,27,28)
InChIKeyLBGYKDUWNVKLSG-UHFFFAOYSA-N
MW449.45 g/mol
LogP4.27
Rot. Bonds5

About N-[4-(2-methylphenyl)-3-pyridinyl]-2-(methylsulfonylmethyl)-6-(trifluoromethyl)pyridine-4-carboxamide

N-[4-(2-methylphenyl)-3-pyridinyl]-2-(methylsulfonylmethyl)-6-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 123139726) has the molecular formula C21H18F3N3O3S and a molecular weight of 449.45 g/mol. Its IUPAC name is N-[4-(2-methylphenyl)-3-pyridinyl]-2-(methylsulfonylmethyl)-6-(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[4-(2-methylphenyl)-3-pyridinyl]-2-(methylsulfonylmethyl)-6-(trifluoromethyl)pyridine-4-carboxamide
PubChem CID123139726
Molecular FormulaC21H18F3N3O3S
Molecular Weight449.45 g/mol
Exact Mass449.10
IUPAC NameN-[4-(2-methylphenyl)-3-pyridinyl]-2-(methylsulfonylmethyl)-6-(trifluoromethyl)pyridine-4-carboxamide
SMILESCc1ccccc1-c1ccncc1NC(=O)c1cc(CS(C)(=O)=O)nc(C(F)(F)F)c1
InChIInChI=1S/C21H18F3N3O3S/c1-13-5-3-4-6-16(13)17-7-8-25-11-18(17)27-20(28)14-9-15(12-31(2,29)30)26-19(10-14)21(22,23)24/h3-11H,12H2,1-2H3,(H,27,28)
InChIKeyLBGYKDUWNVKLSG-UHFFFAOYSA-N
XLogP4.27
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.45
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(fluoromethyl)-N-[4-(2-methylphenyl)-3-pyridinyl]-5-(trifluoromethyl)benzamide
CID 123628146
N-[4-(2-cyclobutyloxyphenyl)-3-pyridinyl]-3-methylsulfonyl-5-(trifluoromethyl)benzamide
CID 123421680
2-chloro-N-methyl-N-[4-(2-methylphenyl)-3-pyridinyl]-6-(trifluoromethyl)pyridine-4-carboxamide
CID 86670781
N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-3-(methylsulfonylmethyl)-5-(trifluoromethoxy)benzamide
CID 123414141
[3-[methyl-[4-(2-methylphenyl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)phenyl]carbamic acid
CID 118002468
3-methyl-N-[2-methyl-3-(methylsulfonylmethyl)phenyl]-4-(trifluoromethyl)benzamide
CID 167891902
3,4,5-trifluoro-N-(4-methyl-3-pyridinyl)benzamide
CID 63327399
4-(aminomethyl)-N-(4-methyl-3-pyridinyl)benzamide
CID 63326435
N-[2-hydroxy-3-methyl-5-(trifluoromethyl)phenyl]pyridine-4-carboxamide
CID 70806875
N-[2-methyl-4-(trifluoromethyl)phenyl]pyridine-4-carboxamide
CID 58919756
N-(2-methylsulfonylphenyl)-3,5-bis(trifluoromethyl)benzamide
CID 55487840
2-fluoro-N-(4-methyl-3-pyridinyl)pyridine-4-carboxamide
CID 55203428

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-methylphenyl)-3-pyridinyl]-2-(methylsulfonylmethyl)-6-(trifluoromethyl)pyridine-4-carboxamide?
The IUPAC name of N-[4-(2-methylphenyl)-3-pyridinyl]-2-(methylsulfonylmethyl)-6-(trifluoromethyl)pyridine-4-carboxamide (CID 123139726) is N-[4-(2-methylphenyl)-3-pyridinyl]-2-(methylsulfonylmethyl)-6-(trifluoromethyl)pyridine-4-carboxamide.
What is the SMILES notation for N-[4-(2-methylphenyl)-3-pyridinyl]-2-(methylsulfonylmethyl)-6-(trifluoromethyl)pyridine-4-carboxamide?
The canonical SMILES for N-[4-(2-methylphenyl)-3-pyridinyl]-2-(methylsulfonylmethyl)-6-(trifluoromethyl)pyridine-4-carboxamide is Cc1ccccc1-c1ccncc1NC(=O)c1cc(CS(C)(=O)=O)nc(C(F)(F)F)c1.
What is the InChIKey of N-[4-(2-methylphenyl)-3-pyridinyl]-2-(methylsulfonylmethyl)-6-(trifluoromethyl)pyridine-4-carboxamide?
The InChIKey is LBGYKDUWNVKLSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O3S/c1-13-5-3-4-6-16(13)17-7-8-25-11-18(17)27-20(28)14-9-15(12-31(2,29)30)26-19(10-14)21(22,23)24/h3-11H,12H2,1-2H3,(H,27,28).
What are the key properties of N-[4-(2-methylphenyl)-3-pyridinyl]-2-(methylsulfonylmethyl)-6-(trifluoromethyl)pyridine-4-carboxamide?
N-[4-(2-methylphenyl)-3-pyridinyl]-2-(methylsulfonylmethyl)-6-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 449.45 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-methylphenyl)-3-pyridinyl]-2-(methylsulfonylmethyl)-6-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 123139726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).