N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-phenylsulfanylacetamide

C17H13F6NOS — CID 11474857

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-phenylsulfanylacetamide
SMILESO=C(CSc1ccccc1)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C17H13F6NOS/c18-16(19,20)12-6-11(7-13(8-12)17(21,22)23)9-24-15(25)10-26-14-4-2-1-3-5-14/h1-8H,9-10H2,(H,24,25)
InChIKeyMCEHVGBIYVWJPH-UHFFFAOYSA-N
MW393.35 g/mol
LogP5.13
Rot. Bonds5

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-phenylsulfanylacetamide

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-phenylsulfanylacetamide (PubChem CID 11474857) has the molecular formula C17H13F6NOS and a molecular weight of 393.35 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-phenylsulfanylacetamide.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-phenylsulfanylacetamide
PubChem CID11474857
Molecular FormulaC17H13F6NOS
Molecular Weight393.35 g/mol
Exact Mass393.06
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-phenylsulfanylacetamide
SMILESO=C(CSc1ccccc1)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C17H13F6NOS/c18-16(19,20)12-6-11(7-13(8-12)17(21,22)23)9-24-15(25)10-26-14-4-2-1-3-5-14/h1-8H,9-10H2,(H,24,25)
InChIKeyMCEHVGBIYVWJPH-UHFFFAOYSA-N
XLogP5.13
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.35
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[(2-phenylsulfanylacetyl)amino]methyl]benzoic acid
CID 60894962
2-(4-nitrophenyl)sulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 2533156
2-phenylsulfanyl-N-(pyridin-4-ylmethyl)acetamide
CID 801588
N-[[4-(bromomethyl)phenyl]methyl]-2-phenylsulfanylacetamide
CID 107233586
N-[[4-(chloromethyl)phenyl]methyl]-2-phenylsulfanylacetamide
CID 107233249
2-(2-methylphenyl)sulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 17494927
N-[[4-(2-aminoethyl)phenyl]methyl]-2-phenylsulfanylacetamide
CID 62501307
2-pyrimidin-2-ylsulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 4271129
N-[(3,4-dimethoxyphenyl)methyl]-2-phenylsulfanylacetamide
CID 2707709
2-(6-phenylpyridazin-3-yl)sulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 6402505
N'-[[3,5-bis(trifluoromethyl)phenyl]methyl]butanediamide
CID 143135379
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-cyanoacetamide
CID 87974393

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-phenylsulfanylacetamide?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-phenylsulfanylacetamide (CID 11474857) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-phenylsulfanylacetamide.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-phenylsulfanylacetamide?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-phenylsulfanylacetamide is O=C(CSc1ccccc1)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-phenylsulfanylacetamide?
The InChIKey is MCEHVGBIYVWJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F6NOS/c18-16(19,20)12-6-11(7-13(8-12)17(21,22)23)9-24-15(25)10-26-14-4-2-1-3-5-14/h1-8H,9-10H2,(H,24,25).
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-phenylsulfanylacetamide?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-phenylsulfanylacetamide has a molecular weight of 393.35 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-phenylsulfanylacetamide is sourced from PubChem (CID 11474857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).