N-[2-(2-benzylsulfanylethylamino)-2-oxoethyl]-4-(trifluoromethyl)benzamide

C19H19F3N2O2S — CID 8749593

IUPACN-[2-(2-benzylsulfanylethylamino)-2-oxoethyl]-4-(trifluoromethyl)benzamide
SMILESO=C(CNC(=O)c1ccc(C(F)(F)F)cc1)NCCSCc1ccccc1
InChIInChI=1S/C19H19F3N2O2S/c20-19(21,22)16-8-6-15(7-9-16)18(26)24-12-17(25)23-10-11-27-13-14-4-2-1-3-5-14/h1-9H,10-13H2,(H,23,25)(H,24,26)
InChIKeyXRAWUBCBMRMAOR-UHFFFAOYSA-N
MW396.43 g/mol
LogP3.48
Rot. Bonds8

About N-[2-(2-benzylsulfanylethylamino)-2-oxoethyl]-4-(trifluoromethyl)benzamide

N-[2-(2-benzylsulfanylethylamino)-2-oxoethyl]-4-(trifluoromethyl)benzamide (PubChem CID 8749593) has the molecular formula C19H19F3N2O2S and a molecular weight of 396.43 g/mol. Its IUPAC name is N-[2-(2-benzylsulfanylethylamino)-2-oxoethyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-(2-benzylsulfanylethylamino)-2-oxoethyl]-4-(trifluoromethyl)benzamide
PubChem CID8749593
Molecular FormulaC19H19F3N2O2S
Molecular Weight396.43 g/mol
Exact Mass396.11
IUPAC NameN-[2-(2-benzylsulfanylethylamino)-2-oxoethyl]-4-(trifluoromethyl)benzamide
SMILESO=C(CNC(=O)c1ccc(C(F)(F)F)cc1)NCCSCc1ccccc1
InChIInChI=1S/C19H19F3N2O2S/c20-19(21,22)16-8-6-15(7-9-16)18(26)24-12-17(25)23-10-11-27-13-14-4-2-1-3-5-14/h1-9H,10-13H2,(H,23,25)(H,24,26)
InChIKeyXRAWUBCBMRMAOR-UHFFFAOYSA-N
XLogP3.48
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[2-[(2-phenylacetyl)amino]acetyl]amino]ethyl]-4-(trifluoromethyl)benzamide
CID 55546139
4-fluoro-N-[2-[2-[(2-fluorophenyl)methylsulfanyl]ethylamino]-2-oxoethyl]benzamide
CID 46653260
N-[2-[2-(methylamino)ethylamino]-2-oxoethyl]-4-(trifluoromethyl)benzamide;hydrochloride
CID 119503351
N-[2-(butylamino)-2-oxoethyl]-4-(trifluoromethyl)benzamide
CID 112990650
N-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]benzamide
CID 155676275
4-methoxy-N-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethyl]benzamide
CID 2742043
N-(2-benzylsulfanylethyl)-6-oxo-1H-pyridine-3-carboxamide
CID 17406782
N-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]benzamide
CID 26887208
N-[2-oxo-2-(2-phenylpropylamino)ethyl]-4-(trifluoromethyl)benzamide
CID 42910697
N-(2-phenylethyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 58853713
4-fluoro-N-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]benzamide
CID 27052452
N-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-4-(trifluoromethyl)benzamide
CID 112993165

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-benzylsulfanylethylamino)-2-oxoethyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-(2-benzylsulfanylethylamino)-2-oxoethyl]-4-(trifluoromethyl)benzamide (CID 8749593) is N-[2-(2-benzylsulfanylethylamino)-2-oxoethyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-(2-benzylsulfanylethylamino)-2-oxoethyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-(2-benzylsulfanylethylamino)-2-oxoethyl]-4-(trifluoromethyl)benzamide is O=C(CNC(=O)c1ccc(C(F)(F)F)cc1)NCCSCc1ccccc1.
What is the InChIKey of N-[2-(2-benzylsulfanylethylamino)-2-oxoethyl]-4-(trifluoromethyl)benzamide?
The InChIKey is XRAWUBCBMRMAOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O2S/c20-19(21,22)16-8-6-15(7-9-16)18(26)24-12-17(25)23-10-11-27-13-14-4-2-1-3-5-14/h1-9H,10-13H2,(H,23,25)(H,24,26).
What are the key properties of N-[2-(2-benzylsulfanylethylamino)-2-oxoethyl]-4-(trifluoromethyl)benzamide?
N-[2-(2-benzylsulfanylethylamino)-2-oxoethyl]-4-(trifluoromethyl)benzamide has a molecular weight of 396.43 g/mol, XLogP of 3.48, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-benzylsulfanylethylamino)-2-oxoethyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 8749593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).