N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-2-methylsulfanylpyridine-3-carboxamide

C17H15ClF3N3O2S — CID 16546543

IUPACN-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-2-methylsulfanylpyridine-3-carboxamide
SMILESCSc1ncccc1C(=O)N(C)CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C17H15ClF3N3O2S/c1-24(16(26)11-4-3-7-22-15(11)27-2)9-14(25)23-10-5-6-13(18)12(8-10)17(19,20)21/h3-8H,9H2,1-2H3,(H,23,25)
InChIKeyYAFBWCCJPRBOCA-UHFFFAOYSA-N
MW417.84 g/mol
LogP4.19
Rot. Bonds5

About N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-2-methylsulfanylpyridine-3-carboxamide

N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-2-methylsulfanylpyridine-3-carboxamide (PubChem CID 16546543) has the molecular formula C17H15ClF3N3O2S and a molecular weight of 417.84 g/mol. Its IUPAC name is N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-2-methylsulfanylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-2-methylsulfanylpyridine-3-carboxamide
PubChem CID16546543
Molecular FormulaC17H15ClF3N3O2S
Molecular Weight417.84 g/mol
Exact Mass417.05
IUPAC NameN-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-2-methylsulfanylpyridine-3-carboxamide
SMILESCSc1ncccc1C(=O)N(C)CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C17H15ClF3N3O2S/c1-24(16(26)11-4-3-7-22-15(11)27-2)9-14(25)23-10-5-6-13(18)12(8-10)17(19,20)21/h3-8H,9H2,1-2H3,(H,23,25)
InChIKeyYAFBWCCJPRBOCA-UHFFFAOYSA-N
XLogP4.19
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.84
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-2-methylsulfanylpyridine-3-carboxamide?
The IUPAC name of N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-2-methylsulfanylpyridine-3-carboxamide (CID 16546543) is N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-2-methylsulfanylpyridine-3-carboxamide.
What is the SMILES notation for N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-2-methylsulfanylpyridine-3-carboxamide?
The canonical SMILES for N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-2-methylsulfanylpyridine-3-carboxamide is CSc1ncccc1C(=O)N(C)CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-2-methylsulfanylpyridine-3-carboxamide?
The InChIKey is YAFBWCCJPRBOCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF3N3O2S/c1-24(16(26)11-4-3-7-22-15(11)27-2)9-14(25)23-10-5-6-13(18)12(8-10)17(19,20)21/h3-8H,9H2,1-2H3,(H,23,25).
What are the key properties of N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-2-methylsulfanylpyridine-3-carboxamide?
N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-2-methylsulfanylpyridine-3-carboxamide has a molecular weight of 417.84 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-2-methylsulfanylpyridine-3-carboxamide is sourced from PubChem (CID 16546543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).