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

C22H17ClF3N3O2S — CID 24686056

IUPACN-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-2-phenylsulfanylpyridine-3-carboxamide
SMILESCN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)c1cccnc1Sc1ccccc1
InChIInChI=1S/C22H17ClF3N3O2S/c1-29(13-19(30)28-14-9-10-18(23)17(12-14)22(24,25)26)21(31)16-8-5-11-27-20(16)32-15-6-3-2-4-7-15/h2-12H,13H2,1H3,(H,28,30)
InChIKeyMZWYQYHAJVQAOC-UHFFFAOYSA-N
MW479.91 g/mol
LogP5.62
Rot. Bonds6

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

N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-2-phenylsulfanylpyridine-3-carboxamide (PubChem CID 24686056) has the molecular formula C22H17ClF3N3O2S and a molecular weight of 479.91 g/mol. Its IUPAC name is N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-2-phenylsulfanylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-2-phenylsulfanylpyridine-3-carboxamide
PubChem CID24686056
Molecular FormulaC22H17ClF3N3O2S
Molecular Weight479.91 g/mol
Exact Mass479.07
IUPAC NameN-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-2-phenylsulfanylpyridine-3-carboxamide
SMILESCN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)c1cccnc1Sc1ccccc1
InChIInChI=1S/C22H17ClF3N3O2S/c1-29(13-19(30)28-14-9-10-18(23)17(12-14)22(24,25)26)21(31)16-8-5-11-27-20(16)32-15-6-3-2-4-7-15/h2-12H,13H2,1H3,(H,28,30)
InChIKeyMZWYQYHAJVQAOC-UHFFFAOYSA-N
XLogP5.62
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.91
LogP ≤ 55.62
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-phenylsulfanylpyridine-3-carboxamide?
The IUPAC name of N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-2-phenylsulfanylpyridine-3-carboxamide (CID 24686056) is N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-2-phenylsulfanylpyridine-3-carboxamide.
What is the SMILES notation for N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-2-phenylsulfanylpyridine-3-carboxamide?
The canonical SMILES for N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-2-phenylsulfanylpyridine-3-carboxamide is CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)c1cccnc1Sc1ccccc1.
What is the InChIKey of N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-2-phenylsulfanylpyridine-3-carboxamide?
The InChIKey is MZWYQYHAJVQAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF3N3O2S/c1-29(13-19(30)28-14-9-10-18(23)17(12-14)22(24,25)26)21(31)16-8-5-11-27-20(16)32-15-6-3-2-4-7-15/h2-12H,13H2,1H3,(H,28,30).
What are the key properties of N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-2-phenylsulfanylpyridine-3-carboxamide?
N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-2-phenylsulfanylpyridine-3-carboxamide has a molecular weight of 479.91 g/mol, XLogP of 5.62, 6 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-phenylsulfanylpyridine-3-carboxamide is sourced from PubChem (CID 24686056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).