3-(N-acetyl-2,3,4-trifluoroanilino)-N-(1,1-dioxothiolan-3-yl)propanamide

C15H17F3N2O4S — CID 113135238

IUPAC3-(N-acetyl-2,3,4-trifluoroanilino)-N-(1,1-dioxothiolan-3-yl)propanamide
SMILESCC(=O)N(CCC(=O)NC1CCS(=O)(=O)C1)c1ccc(F)c(F)c1F
InChIInChI=1S/C15H17F3N2O4S/c1-9(21)20(12-3-2-11(16)14(17)15(12)18)6-4-13(22)19-10-5-7-25(23,24)8-10/h2-3,10H,4-8H2,1H3,(H,19,22)
InChIKeyCSORORRYSAWRDO-UHFFFAOYSA-N
MW378.37 g/mol
LogP1.15
Rot. Bonds5

About 3-(N-acetyl-2,3,4-trifluoroanilino)-N-(1,1-dioxothiolan-3-yl)propanamide

3-(N-acetyl-2,3,4-trifluoroanilino)-N-(1,1-dioxothiolan-3-yl)propanamide (PubChem CID 113135238) has the molecular formula C15H17F3N2O4S and a molecular weight of 378.37 g/mol. Its IUPAC name is 3-(N-acetyl-2,3,4-trifluoroanilino)-N-(1,1-dioxothiolan-3-yl)propanamide.

Molecular Properties

Compound Name3-(N-acetyl-2,3,4-trifluoroanilino)-N-(1,1-dioxothiolan-3-yl)propanamide
PubChem CID113135238
Molecular FormulaC15H17F3N2O4S
Molecular Weight378.37 g/mol
Exact Mass378.09
IUPAC Name3-(N-acetyl-2,3,4-trifluoroanilino)-N-(1,1-dioxothiolan-3-yl)propanamide
SMILESCC(=O)N(CCC(=O)NC1CCS(=O)(=O)C1)c1ccc(F)c(F)c1F
InChIInChI=1S/C15H17F3N2O4S/c1-9(21)20(12-3-2-11(16)14(17)15(12)18)6-4-13(22)19-10-5-7-25(23,24)8-10/h2-3,10H,4-8H2,1H3,(H,19,22)
InChIKeyCSORORRYSAWRDO-UHFFFAOYSA-N
XLogP1.15
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.37
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-(N-acetyl-2-fluoroanilino)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 113126678
3-(N-acetyl-4-tert-butylanilino)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 113126548
2-(N-acetyl-4-chloroanilino)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 113171522
3-(N-acetyl-4-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 113135059
3-(N,3-diacetylanilino)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 113130668
3-[acetyl-[2-(4-fluorophenyl)ethyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 113121103
3-[acetyl(benzyl)amino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 113118228
3-(N-acetyl-3-methoxyanilino)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 113128918
N-(1,1-dioxothiolan-3-yl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propanamide
CID 109026291
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 9197489
N-(1,1-dioxothiolan-3-yl)-3-(2-fluorophenyl)sulfanylpropanamide
CID 47012967
3-(N-acetyl-2,4-difluoroanilino)-N-cyclopentylpropanamide
CID 113133398

Frequently Asked Questions

What is the IUPAC name of 3-(N-acetyl-2,3,4-trifluoroanilino)-N-(1,1-dioxothiolan-3-yl)propanamide?
The IUPAC name of 3-(N-acetyl-2,3,4-trifluoroanilino)-N-(1,1-dioxothiolan-3-yl)propanamide (CID 113135238) is 3-(N-acetyl-2,3,4-trifluoroanilino)-N-(1,1-dioxothiolan-3-yl)propanamide.
What is the SMILES notation for 3-(N-acetyl-2,3,4-trifluoroanilino)-N-(1,1-dioxothiolan-3-yl)propanamide?
The canonical SMILES for 3-(N-acetyl-2,3,4-trifluoroanilino)-N-(1,1-dioxothiolan-3-yl)propanamide is CC(=O)N(CCC(=O)NC1CCS(=O)(=O)C1)c1ccc(F)c(F)c1F.
What is the InChIKey of 3-(N-acetyl-2,3,4-trifluoroanilino)-N-(1,1-dioxothiolan-3-yl)propanamide?
The InChIKey is CSORORRYSAWRDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2O4S/c1-9(21)20(12-3-2-11(16)14(17)15(12)18)6-4-13(22)19-10-5-7-25(23,24)8-10/h2-3,10H,4-8H2,1H3,(H,19,22).
What are the key properties of 3-(N-acetyl-2,3,4-trifluoroanilino)-N-(1,1-dioxothiolan-3-yl)propanamide?
3-(N-acetyl-2,3,4-trifluoroanilino)-N-(1,1-dioxothiolan-3-yl)propanamide has a molecular weight of 378.37 g/mol, XLogP of 1.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-acetyl-2,3,4-trifluoroanilino)-N-(1,1-dioxothiolan-3-yl)propanamide is sourced from PubChem (CID 113135238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).