2-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]benzamide

C22H18F3N3O3S — CID 23150979

IUPAC2-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]benzamide
SMILESCC(=O)Nc1cc(CSc2ccccc2C(=O)Nc2ccc(OC(F)(F)F)cc2)ccn1
InChIInChI=1S/C22H18F3N3O3S/c1-14(29)27-20-12-15(10-11-26-20)13-32-19-5-3-2-4-18(19)21(30)28-16-6-8-17(9-7-16)31-22(23,24)25/h2-12H,13H2,1H3,(H,28,30)(H,26,27,29)
InChIKeyQVGSLRNRJPKDLB-UHFFFAOYSA-N
MW461.47 g/mol
LogP5.48
Rot. Bonds7

About 2-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]benzamide

2-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]benzamide (PubChem CID 23150979) has the molecular formula C22H18F3N3O3S and a molecular weight of 461.47 g/mol. Its IUPAC name is 2-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]benzamide.

Molecular Properties

Compound Name2-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]benzamide
PubChem CID23150979
Molecular FormulaC22H18F3N3O3S
Molecular Weight461.47 g/mol
Exact Mass461.10
IUPAC Name2-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]benzamide
SMILESCC(=O)Nc1cc(CSc2ccccc2C(=O)Nc2ccc(OC(F)(F)F)cc2)ccn1
InChIInChI=1S/C22H18F3N3O3S/c1-14(29)27-20-12-15(10-11-26-20)13-32-19-5-3-2-4-18(19)21(30)28-16-6-8-17(9-7-16)31-22(23,24)25/h2-12H,13H2,1H3,(H,28,30)(H,26,27,29)
InChIKeyQVGSLRNRJPKDLB-UHFFFAOYSA-N
XLogP5.48
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.47
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-(3-propan-2-ylphenyl)benzamide
CID 23151002
2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 55433955
2-[(2-bromo-4-pyridinyl)methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 10458018
tert-butyl N-[5-hydroxy-1-oxo-1-[[4-[[3-[[4-(trifluoromethoxy)phenyl]carbamoyl]-2-pyridinyl]sulfanylmethyl]-2-pyridinyl]amino]pentan-2-yl]carbamate
CID 68844756
2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 42030648
2-[[2-[[2-(4-hydroxypiperidin-1-yl)acetyl]amino]-4-pyridinyl]methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 23151005
2-[[2-[[2-(2-pyrrolidin-1-ylethylamino)acetyl]amino]-4-pyridinyl]methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 23150920
2-[(2-amino-4-pyridinyl)methylsulfanyl]-N-(4-chlorophenyl)benzamide
CID 11164561
2-[(2-amino-4-pyridinyl)methylsulfanyl]-N-(3,5-dimethylphenyl)benzamide
CID 11428473
2-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-(4-hydroxy-3,5-dimethylphenyl)pyridine-3-carboxamide
CID 11166118
2-[(2-amino-4-pyridinyl)methylsulfanyl]-N-(3-propan-2-ylphenyl)benzamide
CID 68841427
N-[4-[[3-[(phenylcarbamoylamino)carbamoyl]-2-pyridinyl]sulfanylmethyl]-2-pyridinyl]acetamide
CID 59152531

Frequently Asked Questions

What is the IUPAC name of 2-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]benzamide?
The IUPAC name of 2-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]benzamide (CID 23150979) is 2-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]benzamide.
What is the SMILES notation for 2-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]benzamide?
The canonical SMILES for 2-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]benzamide is CC(=O)Nc1cc(CSc2ccccc2C(=O)Nc2ccc(OC(F)(F)F)cc2)ccn1.
What is the InChIKey of 2-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]benzamide?
The InChIKey is QVGSLRNRJPKDLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O3S/c1-14(29)27-20-12-15(10-11-26-20)13-32-19-5-3-2-4-18(19)21(30)28-16-6-8-17(9-7-16)31-22(23,24)25/h2-12H,13H2,1H3,(H,28,30)(H,26,27,29).
What are the key properties of 2-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]benzamide?
2-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]benzamide has a molecular weight of 461.47 g/mol, XLogP of 5.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]benzamide is sourced from PubChem (CID 23150979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).