2-[(2S,6S)-2,6-diethyl-3,5-dioxothiomorpholin-4-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide

C17H19F3N2O4S — CID 2148334

IUPAC2-[(2S,6S)-2,6-diethyl-3,5-dioxothiomorpholin-4-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
SMILESCC[C@@H]1S[C@@H](CC)C(=O)N(CC(=O)Nc2ccc(OC(F)(F)F)cc2)C1=O
InChIInChI=1S/C17H19F3N2O4S/c1-3-12-15(24)22(16(25)13(4-2)27-12)9-14(23)21-10-5-7-11(8-6-10)26-17(18,19)20/h5-8,12-13H,3-4,9H2,1-2H3,(H,21,23)/t12-,13-/m0/s1
InChIKeyHYARPNQIFSDTCC-STQMWFEESA-N
MW404.41 g/mol
LogP3.18
Rot. Bonds6

About 2-[(2S,6S)-2,6-diethyl-3,5-dioxothiomorpholin-4-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide

2-[(2S,6S)-2,6-diethyl-3,5-dioxothiomorpholin-4-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide (PubChem CID 2148334) has the molecular formula C17H19F3N2O4S and a molecular weight of 404.41 g/mol. Its IUPAC name is 2-[(2S,6S)-2,6-diethyl-3,5-dioxothiomorpholin-4-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound Name2-[(2S,6S)-2,6-diethyl-3,5-dioxothiomorpholin-4-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
PubChem CID2148334
Molecular FormulaC17H19F3N2O4S
Molecular Weight404.41 g/mol
Exact Mass404.10
IUPAC Name2-[(2S,6S)-2,6-diethyl-3,5-dioxothiomorpholin-4-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
SMILESCC[C@@H]1S[C@@H](CC)C(=O)N(CC(=O)Nc2ccc(OC(F)(F)F)cc2)C1=O
InChIInChI=1S/C17H19F3N2O4S/c1-3-12-15(24)22(16(25)13(4-2)27-12)9-14(23)21-10-5-7-11(8-6-10)26-17(18,19)20/h5-8,12-13H,3-4,9H2,1-2H3,(H,21,23)/t12-,13-/m0/s1
InChIKeyHYARPNQIFSDTCC-STQMWFEESA-N
XLogP3.18
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.41
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(2S,6S)-2,6-diethyl-3,5-dioxothiomorpholin-4-yl]-N-(4-ethoxyphenyl)acetamide
CID 2148307
2-[(2S)-2-methyl-3,5-dioxothiomorpholin-4-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 2148419
ethyl 4-[[2-[(2S,6S)-2,6-diethyl-3,5-dioxothiomorpholin-4-yl]acetyl]amino]benzoate
CID 7172834
2-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 98113859
2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 98113857
2-(1,3-dioxoisoindol-2-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 2711309
2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 3666642
2-(2,6-diethyl-3,5-dioxothiomorpholin-4-yl)-N-(3-methylphenyl)acetamide
CID 3398584
2-[(2R,6R)-2,6-diethyl-3,5-dioxothiomorpholin-4-yl]-N-(2,4-dimethoxyphenyl)acetamide
CID 2148321
2-[(2R,6R)-2,6-diethyl-3,5-dioxothiomorpholin-4-yl]-N-(2-fluorophenyl)acetamide
CID 2148300
N-(1,3-benzodioxol-5-yl)-2-[(2R,6R)-2,6-diethyl-3,5-dioxothiomorpholin-4-yl]acetamide
CID 2148327
N-(1,3-benzodioxol-5-yl)-2-(2,6-diethyl-3,5-dioxothiomorpholin-4-yl)acetamide
CID 4160363

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,6S)-2,6-diethyl-3,5-dioxothiomorpholin-4-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
The IUPAC name of 2-[(2S,6S)-2,6-diethyl-3,5-dioxothiomorpholin-4-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide (CID 2148334) is 2-[(2S,6S)-2,6-diethyl-3,5-dioxothiomorpholin-4-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide.
What is the SMILES notation for 2-[(2S,6S)-2,6-diethyl-3,5-dioxothiomorpholin-4-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
The canonical SMILES for 2-[(2S,6S)-2,6-diethyl-3,5-dioxothiomorpholin-4-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide is CC[C@@H]1S[C@@H](CC)C(=O)N(CC(=O)Nc2ccc(OC(F)(F)F)cc2)C1=O.
What is the InChIKey of 2-[(2S,6S)-2,6-diethyl-3,5-dioxothiomorpholin-4-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
The InChIKey is HYARPNQIFSDTCC-STQMWFEESA-N. The full InChI is InChI=1S/C17H19F3N2O4S/c1-3-12-15(24)22(16(25)13(4-2)27-12)9-14(23)21-10-5-7-11(8-6-10)26-17(18,19)20/h5-8,12-13H,3-4,9H2,1-2H3,(H,21,23)/t12-,13-/m0/s1.
What are the key properties of 2-[(2S,6S)-2,6-diethyl-3,5-dioxothiomorpholin-4-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
2-[(2S,6S)-2,6-diethyl-3,5-dioxothiomorpholin-4-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 404.41 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,6S)-2,6-diethyl-3,5-dioxothiomorpholin-4-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 2148334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).