[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate

C15H16F3NO5S — CID 8735303

IUPAC[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
SMILESO=C(COC(=O)C[C@H]1CCS(=O)(=O)C1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H16F3NO5S/c16-15(17,18)11-2-1-3-12(7-11)19-13(20)8-24-14(21)6-10-4-5-25(22,23)9-10/h1-3,7,10H,4-6,8-9H2,(H,19,20)/t10-/m1/s1
InChIKeyNGDUKXGPPIKITM-SNVBAGLBSA-N
MW379.36 g/mol
LogP2.01
Rot. Bonds5

About [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate

[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate (PubChem CID 8735303) has the molecular formula C15H16F3NO5S and a molecular weight of 379.36 g/mol. Its IUPAC name is [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate.

Molecular Properties

Compound Name[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
PubChem CID8735303
Molecular FormulaC15H16F3NO5S
Molecular Weight379.36 g/mol
Exact Mass379.07
IUPAC Name[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
SMILESO=C(COC(=O)C[C@H]1CCS(=O)(=O)C1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H16F3NO5S/c16-15(17,18)11-2-1-3-12(7-11)19-13(20)8-24-14(21)6-10-4-5-25(22,23)9-10/h1-3,7,10H,4-6,8-9H2,(H,19,20)/t10-/m1/s1
InChIKeyNGDUKXGPPIKITM-SNVBAGLBSA-N
XLogP2.01
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.36
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate with MolForge

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Related Compounds

3-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 40895078
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
CID 8735361
[2-oxo-2-(4-phenylanilino)ethyl] 2-(1,1-dioxothiolan-3-yl)acetate
CID 55405543
[2-oxo-2-(4-phenylanilino)ethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
CID 8735965
2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 9043709
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
CID 8735418
[2-(4-ethylanilino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
CID 8735355
3-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]benzoic acid
CID 4125020
3-[(1,1-dioxothiolan-3-yl)amino]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 109026520
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 7940020
[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)ethyl] 2-(1,1-dioxothiolan-3-yl)acetate
CID 55405618
2-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-iodophenyl)acetamide
CID 9046010

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate?
The IUPAC name of [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate (CID 8735303) is [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate.
What is the SMILES notation for [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate?
The canonical SMILES for [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate is O=C(COC(=O)C[C@H]1CCS(=O)(=O)C1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate?
The InChIKey is NGDUKXGPPIKITM-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H16F3NO5S/c16-15(17,18)11-2-1-3-12(7-11)19-13(20)8-24-14(21)6-10-4-5-25(22,23)9-10/h1-3,7,10H,4-6,8-9H2,(H,19,20)/t10-/m1/s1.
What are the key properties of [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate?
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate has a molecular weight of 379.36 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate is sourced from PubChem (CID 8735303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).