N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-oxo-2-thiophen-3-ylbutanamide

C17H13F6NO2S — CID 58913313

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-oxo-2-thiophen-3-ylbutanamide
SMILESO=CCC(C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccsc1
InChIInChI=1S/C17H13F6NO2S/c18-16(19,20)12-5-10(6-13(7-12)17(21,22)23)8-24-15(26)14(1-3-25)11-2-4-27-9-11/h2-7,9,14H,1,8H2,(H,24,26)
InChIKeyZFFLHOUCDMCFKK-UHFFFAOYSA-N
MW409.35 g/mol
LogP4.77
Rot. Bonds6

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-oxo-2-thiophen-3-ylbutanamide

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-oxo-2-thiophen-3-ylbutanamide (PubChem CID 58913313) has the molecular formula C17H13F6NO2S and a molecular weight of 409.35 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-oxo-2-thiophen-3-ylbutanamide.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-oxo-2-thiophen-3-ylbutanamide
PubChem CID58913313
Molecular FormulaC17H13F6NO2S
Molecular Weight409.35 g/mol
Exact Mass409.06
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-oxo-2-thiophen-3-ylbutanamide
SMILESO=CCC(C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccsc1
InChIInChI=1S/C17H13F6NO2S/c18-16(19,20)12-5-10(6-13(7-12)17(21,22)23)8-24-15(26)14(1-3-25)11-2-4-27-9-11/h2-7,9,14H,1,8H2,(H,24,26)
InChIKeyZFFLHOUCDMCFKK-UHFFFAOYSA-N
XLogP4.77
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.35
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methylpropanamide
CID 153344454
2-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]-1-thiophen-3-ylethanol
CID 103823528
3-[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methylamino]-3-thiophen-3-ylpropanoic acid
CID 167768142
N-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-3,5-bis(trifluoromethyl)benzamide
CID 32631322
(2R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-methyl-2-(methylamino)butanamide
CID 90256548
(2S)-2-amino-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-methylpentanamide
CID 71731531
N-[[3-(trifluoromethyl)phenyl]methyl]thiophene-3-carboxamide
CID 17436374
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-cyanoacetamide
CID 87974393
(2R)-3,3,3-trifluoro-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-phenylpropanamide
CID 143689186
2-methyl-3-(methylamino)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 79196060
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-phenylsulfanylacetamide
CID 11474857
(2S)-2-phenyl-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]butanamide
CID 141140195

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-oxo-2-thiophen-3-ylbutanamide?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-oxo-2-thiophen-3-ylbutanamide (CID 58913313) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-oxo-2-thiophen-3-ylbutanamide.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-oxo-2-thiophen-3-ylbutanamide?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-oxo-2-thiophen-3-ylbutanamide is O=CCC(C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccsc1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-oxo-2-thiophen-3-ylbutanamide?
The InChIKey is ZFFLHOUCDMCFKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F6NO2S/c18-16(19,20)12-5-10(6-13(7-12)17(21,22)23)8-24-15(26)14(1-3-25)11-2-4-27-9-11/h2-7,9,14H,1,8H2,(H,24,26).
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-oxo-2-thiophen-3-ylbutanamide?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-oxo-2-thiophen-3-ylbutanamide has a molecular weight of 409.35 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-oxo-2-thiophen-3-ylbutanamide is sourced from PubChem (CID 58913313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).