2-(pyridin-4-ylmethylsulfanyl)-N-[3-(trifluoromethoxy)phenyl]benzamide

C20H15F3N2O2S — CID 23094027

IUPAC2-(pyridin-4-ylmethylsulfanyl)-N-[3-(trifluoromethoxy)phenyl]benzamide
SMILESO=C(Nc1cccc(OC(F)(F)F)c1)c1ccccc1SCc1ccncc1
InChIInChI=1S/C20H15F3N2O2S/c21-20(22,23)27-16-5-3-4-15(12-16)25-19(26)17-6-1-2-7-18(17)28-13-14-8-10-24-11-9-14/h1-12H,13H2,(H,25,26)
InChIKeyBXGHIRNFIJCAIM-UHFFFAOYSA-N
MW404.41 g/mol
LogP5.52
Rot. Bonds6

About 2-(pyridin-4-ylmethylsulfanyl)-N-[3-(trifluoromethoxy)phenyl]benzamide

2-(pyridin-4-ylmethylsulfanyl)-N-[3-(trifluoromethoxy)phenyl]benzamide (PubChem CID 23094027) has the molecular formula C20H15F3N2O2S and a molecular weight of 404.41 g/mol. Its IUPAC name is 2-(pyridin-4-ylmethylsulfanyl)-N-[3-(trifluoromethoxy)phenyl]benzamide.

Molecular Properties

Compound Name2-(pyridin-4-ylmethylsulfanyl)-N-[3-(trifluoromethoxy)phenyl]benzamide
PubChem CID23094027
Molecular FormulaC20H15F3N2O2S
Molecular Weight404.41 g/mol
Exact Mass404.08
IUPAC Name2-(pyridin-4-ylmethylsulfanyl)-N-[3-(trifluoromethoxy)phenyl]benzamide
SMILESO=C(Nc1cccc(OC(F)(F)F)c1)c1ccccc1SCc1ccncc1
InChIInChI=1S/C20H15F3N2O2S/c21-20(22,23)27-16-5-3-4-15(12-16)25-19(26)17-6-1-2-7-18(17)28-13-14-8-10-24-11-9-14/h1-12H,13H2,(H,25,26)
InChIKeyBXGHIRNFIJCAIM-UHFFFAOYSA-N
XLogP5.52
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.41
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(pyridin-4-ylmethylsulfanyl)-N-[3-(trifluoromethoxy)phenyl]benzamide?
The IUPAC name of 2-(pyridin-4-ylmethylsulfanyl)-N-[3-(trifluoromethoxy)phenyl]benzamide (CID 23094027) is 2-(pyridin-4-ylmethylsulfanyl)-N-[3-(trifluoromethoxy)phenyl]benzamide.
What is the SMILES notation for 2-(pyridin-4-ylmethylsulfanyl)-N-[3-(trifluoromethoxy)phenyl]benzamide?
The canonical SMILES for 2-(pyridin-4-ylmethylsulfanyl)-N-[3-(trifluoromethoxy)phenyl]benzamide is O=C(Nc1cccc(OC(F)(F)F)c1)c1ccccc1SCc1ccncc1.
What is the InChIKey of 2-(pyridin-4-ylmethylsulfanyl)-N-[3-(trifluoromethoxy)phenyl]benzamide?
The InChIKey is BXGHIRNFIJCAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N2O2S/c21-20(22,23)27-16-5-3-4-15(12-16)25-19(26)17-6-1-2-7-18(17)28-13-14-8-10-24-11-9-14/h1-12H,13H2,(H,25,26).
What are the key properties of 2-(pyridin-4-ylmethylsulfanyl)-N-[3-(trifluoromethoxy)phenyl]benzamide?
2-(pyridin-4-ylmethylsulfanyl)-N-[3-(trifluoromethoxy)phenyl]benzamide has a molecular weight of 404.41 g/mol, XLogP of 5.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyridin-4-ylmethylsulfanyl)-N-[3-(trifluoromethoxy)phenyl]benzamide is sourced from PubChem (CID 23094027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).