[2-(3,4-difluoroanilino)-2-oxoethyl] (2S,3S)-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylate

C25H22F2N2O4S — CID 2540488

About [2-(3,4-difluoroanilino)-2-oxoethyl] (2S,3S)-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylate

[2-(3,4-difluoroanilino)-2-oxoethyl] (2S,3S)-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylate (PubChem CID 2540488) has the molecular formula C25H22F2N2O4S and a molecular weight of 484.52 g/mol. Its IUPAC name is [2-(3,4-difluoroanilino)-2-oxoethyl] (2S,3S)-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylate.

Molecular Properties

• Compound Name: [2-(3,4-difluoroanilino)-2-oxoethyl] (2S,3S)-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylate
• PubChem CID: 2540488
• Molecular Formula: C25H22F2N2O4S
• Molecular Weight: 484.52 g/mol
• Exact Mass: 484.13
• IUPAC Name: [2-(3,4-difluoroanilino)-2-oxoethyl] (2S,3S)-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylate
• SMILES: Cc1ccc(N2C(=O)CC[C@H](C(=O)OCC(=O)Nc3ccc(F)c(F)c3)[C@H]2c2cccs2)cc1
• InChI: InChI=1S/C25H22F2N2O4S/c1-15-4-7-17(8-5-15)29-23(31)11-9-18(24(29)21-3-2-12-34-21)25(32)33-14-22(30)28-16-6-10-19(26)20(27)13-16/h2-8,10,12-13,18,24H,9,11,14H2,1H3,(H,28,30)/t18-,24-/m0/s1
• InChIKey: IVJKYYAAKFGXQB-UUOWRZLLSA-N
• XLogP: 5.00
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.52
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-difluoroanilino)-2-oxoethyl] (2S,3S)-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylate?

The IUPAC name of [2-(3,4-difluoroanilino)-2-oxoethyl] (2S,3S)-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylate (CID 2540488) is [2-(3,4-difluoroanilino)-2-oxoethyl] (2S,3S)-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylate.

What is the SMILES notation for [2-(3,4-difluoroanilino)-2-oxoethyl] (2S,3S)-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylate?

The canonical SMILES for [2-(3,4-difluoroanilino)-2-oxoethyl] (2S,3S)-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylate is Cc1ccc(N2C(=O)CC[C@H](C(=O)OCC(=O)Nc3ccc(F)c(F)c3)[C@H]2c2cccs2)cc1.

What is the InChIKey of [2-(3,4-difluoroanilino)-2-oxoethyl] (2S,3S)-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylate?

The InChIKey is IVJKYYAAKFGXQB-UUOWRZLLSA-N. The full InChI is InChI=1S/C25H22F2N2O4S/c1-15-4-7-17(8-5-15)29-23(31)11-9-18(24(29)21-3-2-12-34-21)25(32)33-14-22(30)28-16-6-10-19(26)20(27)13-16/h2-8,10,12-13,18,24H,9,11,14H2,1H3,(H,28,30)/t18-,24-/m0/s1.

What are the key properties of [2-(3,4-difluoroanilino)-2-oxoethyl] (2S,3S)-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylate?

[2-(3,4-difluoroanilino)-2-oxoethyl] (2S,3S)-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylate has a molecular weight of 484.52 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3,4-difluoroanilino)-2-oxoethyl] (2S,3S)-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylate is sourced from PubChem (CID 2540488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).