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

C25H22F2N2O4S — CID 41141715

IUPAC[2-(2,4-difluoroanilino)-2-oxoethyl] (2R,3S)-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylate
SMILESCc1ccc(N2C(=O)CC[C@H](C(=O)OCC(=O)Nc3ccc(F)cc3F)[C@@H]2c2cccs2)cc1
InChIInChI=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)28-20-10-6-16(26)13-19(20)27/h2-8,10,12-13,18,24H,9,11,14H2,1H3,(H,28,30)/t18-,24+/m0/s1
InChIKeyHUFFDHLWJJCXIJ-MHECFPHRSA-N
MW484.52 g/mol
LogP5.00
Rot. Bonds6

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

[2-(2,4-difluoroanilino)-2-oxoethyl] (2R,3S)-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylate (PubChem CID 41141715) has the molecular formula C25H22F2N2O4S and a molecular weight of 484.52 g/mol. Its IUPAC name is [2-(2,4-difluoroanilino)-2-oxoethyl] (2R,3S)-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylate.

Molecular Properties

Compound Name[2-(2,4-difluoroanilino)-2-oxoethyl] (2R,3S)-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylate
PubChem CID41141715
Molecular FormulaC25H22F2N2O4S
Molecular Weight484.52 g/mol
Exact Mass484.13
IUPAC Name[2-(2,4-difluoroanilino)-2-oxoethyl] (2R,3S)-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylate
SMILESCc1ccc(N2C(=O)CC[C@H](C(=O)OCC(=O)Nc3ccc(F)cc3F)[C@@H]2c2cccs2)cc1
InChIInChI=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)28-20-10-6-16(26)13-19(20)27/h2-8,10,12-13,18,24H,9,11,14H2,1H3,(H,28,30)/t18-,24+/m0/s1
InChIKeyHUFFDHLWJJCXIJ-MHECFPHRSA-N
XLogP5.00
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.52
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3,4-difluoroanilino)-2-oxoethyl] (2S,3S)-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylate
CID 2540488
[2-(ethoxycarbonylamino)-2-oxoethyl] (2S,3R)-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylate
CID 41141563
(2-anilino-2-oxoethyl) 1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate
CID 42984570
[2-(cyclopropylamino)-2-oxoethyl] (2S,3R)-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate
CID 41409452
[2-(2-cyanoanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate
CID 42983927
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] (2R,3R)-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylate
CID 41141405
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] (2S,3R)-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate
CID 40881921
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylate
CID 55373514
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide
CID 112794660
[2-(4-methylanilino)-2-oxoethyl] 1,2-bis(4-methoxyphenyl)-6-oxopiperidine-3-carboxylate
CID 4969539
[2-(4-methylanilino)-2-oxoethyl] (2S,3R)-1,2-bis(4-methoxyphenyl)-6-oxopiperidine-3-carboxylate
CID 40785983
[2-(2,4-difluoroanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate
CID 3691417

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-difluoroanilino)-2-oxoethyl] (2R,3S)-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylate?
The IUPAC name of [2-(2,4-difluoroanilino)-2-oxoethyl] (2R,3S)-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylate (CID 41141715) is [2-(2,4-difluoroanilino)-2-oxoethyl] (2R,3S)-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylate.
What is the SMILES notation for [2-(2,4-difluoroanilino)-2-oxoethyl] (2R,3S)-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylate?
The canonical SMILES for [2-(2,4-difluoroanilino)-2-oxoethyl] (2R,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)cc3F)[C@@H]2c2cccs2)cc1.
What is the InChIKey of [2-(2,4-difluoroanilino)-2-oxoethyl] (2R,3S)-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylate?
The InChIKey is HUFFDHLWJJCXIJ-MHECFPHRSA-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)28-20-10-6-16(26)13-19(20)27/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-(2,4-difluoroanilino)-2-oxoethyl] (2R,3S)-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylate?
[2-(2,4-difluoroanilino)-2-oxoethyl] (2R,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-(2,4-difluoroanilino)-2-oxoethyl] (2R,3S)-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylate is sourced from PubChem (CID 41141715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).