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

C21H18F3N3O3S — CID 70663200

IUPACN-methyl-N-[4-(2-methylphenyl)-3-pyridinyl]-2-methylsulfonyl-6-(trifluoromethyl)pyridine-4-carboxamide
SMILESCc1ccccc1-c1ccncc1N(C)C(=O)c1cc(C(F)(F)F)nc(S(C)(=O)=O)c1
InChIInChI=1S/C21H18F3N3O3S/c1-13-6-4-5-7-15(13)16-8-9-25-12-17(16)27(2)20(28)14-10-18(21(22,23)24)26-19(11-14)31(3,29)30/h4-12H,1-3H3
InChIKeyGTEFJXUJNOCKMI-UHFFFAOYSA-N
MW449.45 g/mol
LogP4.15
Rot. Bonds4

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

N-methyl-N-[4-(2-methylphenyl)-3-pyridinyl]-2-methylsulfonyl-6-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 70663200) has the molecular formula C21H18F3N3O3S and a molecular weight of 449.45 g/mol. Its IUPAC name is N-methyl-N-[4-(2-methylphenyl)-3-pyridinyl]-2-methylsulfonyl-6-(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-methyl-N-[4-(2-methylphenyl)-3-pyridinyl]-2-methylsulfonyl-6-(trifluoromethyl)pyridine-4-carboxamide
PubChem CID70663200
Molecular FormulaC21H18F3N3O3S
Molecular Weight449.45 g/mol
Exact Mass449.10
IUPAC NameN-methyl-N-[4-(2-methylphenyl)-3-pyridinyl]-2-methylsulfonyl-6-(trifluoromethyl)pyridine-4-carboxamide
SMILESCc1ccccc1-c1ccncc1N(C)C(=O)c1cc(C(F)(F)F)nc(S(C)(=O)=O)c1
InChIInChI=1S/C21H18F3N3O3S/c1-13-6-4-5-7-15(13)16-8-9-25-12-17(16)27(2)20(28)14-10-18(21(22,23)24)26-19(11-14)31(3,29)30/h4-12H,1-3H3
InChIKeyGTEFJXUJNOCKMI-UHFFFAOYSA-N
XLogP4.15
TPSA80.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.45
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-Methanesulfonyl-N-methyl-N-(4-o-tolyl-pyridin-3-yl)-5-trifluoromethyl-benzamide
CID 60197805
N-Methyl-N-(4-o-tolyl-pyridin-3-yl)-2,6-bis-trifluoromethyl-isonicotinamide
CID 60197806
US10385022, Example 214
CID 68204305
N-[4-(3-Fluoro-2-methyl-phenyl)-pyridin-3-yl]-3-methanesulfonyl-N-methyl-5-trifluoromethyl-benzamide
CID 70663217
N-[4-(5-Fluoro-2-methyl-phenyl)-pyridin-3-yl]-3-methanesulfonyl-N-methyl-5-trifluoromethyl-benzamide
CID 70663248
3-Dimethylsulfamoyl-N-methyl-N-(4-o-tolyl-pyridin-3-yl)-5-trifluoromethyl-benzamide
CID 70663485
3-Methanesulfonyl-N-methyl-N-(4-phenyl-pyridin-3-yl)-5-trifluoromethyl-benzamide
CID 70663600
5-Cyclopropyl-6-(2-methyl-propane-1-sulfonyl)-pyridine-2-carboxylic acid ((S)-2,2,2-trifluoro-1-pyridin-3-yl-ethyl)-amide
CID 71105750
N-(4-o-Tolyl-pyridin-3-yl)-N-(2,2,2-trifluoro-ethyl)-2,6-bis-trifluoromethyl-isonicotinamide
CID 86670761
N-(2,2-Difluoro-ethyl)-N-(4-o-tolyl-pyridin-3-yl)-2,6-bis-trifluoromethyl-isonicotinamide
CID 86670769
N-[4-(2-Fluoro-phenyl)-pyridin-3-yl]-N-(2-methanesulfonyl-ethyl)-2,6-bis-trifluoromethyl-isonicotinamide
CID 86670772
N-(2-Methanesulfonyl-ethyl)-N-(4-o-tolyl-pyridin-3-yl)-2,6-bis-trifluoromethyl-isonicotinamide
CID 86670776

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[4-(2-methylphenyl)-3-pyridinyl]-2-methylsulfonyl-6-(trifluoromethyl)pyridine-4-carboxamide?
The IUPAC name of N-methyl-N-[4-(2-methylphenyl)-3-pyridinyl]-2-methylsulfonyl-6-(trifluoromethyl)pyridine-4-carboxamide (CID 70663200) is N-methyl-N-[4-(2-methylphenyl)-3-pyridinyl]-2-methylsulfonyl-6-(trifluoromethyl)pyridine-4-carboxamide.
What is the SMILES notation for N-methyl-N-[4-(2-methylphenyl)-3-pyridinyl]-2-methylsulfonyl-6-(trifluoromethyl)pyridine-4-carboxamide?
The canonical SMILES for N-methyl-N-[4-(2-methylphenyl)-3-pyridinyl]-2-methylsulfonyl-6-(trifluoromethyl)pyridine-4-carboxamide is Cc1ccccc1-c1ccncc1N(C)C(=O)c1cc(C(F)(F)F)nc(S(C)(=O)=O)c1.
What is the InChIKey of N-methyl-N-[4-(2-methylphenyl)-3-pyridinyl]-2-methylsulfonyl-6-(trifluoromethyl)pyridine-4-carboxamide?
The InChIKey is GTEFJXUJNOCKMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O3S/c1-13-6-4-5-7-15(13)16-8-9-25-12-17(16)27(2)20(28)14-10-18(21(22,23)24)26-19(11-14)31(3,29)30/h4-12H,1-3H3.
What are the key properties of N-methyl-N-[4-(2-methylphenyl)-3-pyridinyl]-2-methylsulfonyl-6-(trifluoromethyl)pyridine-4-carboxamide?
N-methyl-N-[4-(2-methylphenyl)-3-pyridinyl]-2-methylsulfonyl-6-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 449.45 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[4-(2-methylphenyl)-3-pyridinyl]-2-methylsulfonyl-6-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 70663200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).