[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate

C18H17F3N2O5S2 — CID 2366902

IUPAC[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
SMILESO=C(COC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C18H17F3N2O5S2/c19-12-3-4-13(17(21)16(12)20)22-14(24)10-28-18(25)11-5-7-23(8-6-11)30(26,27)15-2-1-9-29-15/h1-4,9,11H,5-8,10H2,(H,22,24)
InChIKeyPMQUVOBMDMJYTD-UHFFFAOYSA-N
MW462.47 g/mol
LogP2.75
Rot. Bonds6

About [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate

[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate (PubChem CID 2366902) has the molecular formula C18H17F3N2O5S2 and a molecular weight of 462.47 g/mol. Its IUPAC name is [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
PubChem CID2366902
Molecular FormulaC18H17F3N2O5S2
Molecular Weight462.47 g/mol
Exact Mass462.05
IUPAC Name[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
SMILESO=C(COC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C18H17F3N2O5S2/c19-12-3-4-13(17(21)16(12)20)22-14(24)10-28-18(25)11-5-7-23(8-6-11)30(26,27)15-2-1-9-29-15/h1-4,9,11H,5-8,10H2,(H,22,24)
InChIKeyPMQUVOBMDMJYTD-UHFFFAOYSA-N
XLogP2.75
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.47
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate?
The IUPAC name of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate (CID 2366902) is [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate?
The canonical SMILES for [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate is O=C(COC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)Nc1ccc(F)c(F)c1F.
What is the InChIKey of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate?
The InChIKey is PMQUVOBMDMJYTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O5S2/c19-12-3-4-13(17(21)16(12)20)22-14(24)10-28-18(25)11-5-7-23(8-6-11)30(26,27)15-2-1-9-29-15/h1-4,9,11H,5-8,10H2,(H,22,24).
What are the key properties of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate?
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate has a molecular weight of 462.47 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 2366902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).