[2-(4-methylphenyl)-2-oxoethyl] 1-(2,4-difluorobenzoyl)piperidine-4-carboxylate

C22H21F2NO4 — CID 39605391

IUPAC[2-(4-methylphenyl)-2-oxoethyl] 1-(2,4-difluorobenzoyl)piperidine-4-carboxylate
SMILESCc1ccc(C(=O)COC(=O)C2CCN(C(=O)c3ccc(F)cc3F)CC2)cc1
InChIInChI=1S/C22H21F2NO4/c1-14-2-4-15(5-3-14)20(26)13-29-22(28)16-8-10-25(11-9-16)21(27)18-7-6-17(23)12-19(18)24/h2-7,12,16H,8-11,13H2,1H3
InChIKeyDLGJORZZPGQTLN-UHFFFAOYSA-N
MW401.41 g/mol
LogP3.55
Rot. Bonds5

About [2-(4-methylphenyl)-2-oxoethyl] 1-(2,4-difluorobenzoyl)piperidine-4-carboxylate

[2-(4-methylphenyl)-2-oxoethyl] 1-(2,4-difluorobenzoyl)piperidine-4-carboxylate (PubChem CID 39605391) has the molecular formula C22H21F2NO4 and a molecular weight of 401.41 g/mol. Its IUPAC name is [2-(4-methylphenyl)-2-oxoethyl] 1-(2,4-difluorobenzoyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name[2-(4-methylphenyl)-2-oxoethyl] 1-(2,4-difluorobenzoyl)piperidine-4-carboxylate
PubChem CID39605391
Molecular FormulaC22H21F2NO4
Molecular Weight401.41 g/mol
Exact Mass401.14
IUPAC Name[2-(4-methylphenyl)-2-oxoethyl] 1-(2,4-difluorobenzoyl)piperidine-4-carboxylate
SMILESCc1ccc(C(=O)COC(=O)C2CCN(C(=O)c3ccc(F)cc3F)CC2)cc1
InChIInChI=1S/C22H21F2NO4/c1-14-2-4-15(5-3-14)20(26)13-29-22(28)16-8-10-25(11-9-16)21(27)18-7-6-17(23)12-19(18)24/h2-7,12,16H,8-11,13H2,1H3
InChIKeyDLGJORZZPGQTLN-UHFFFAOYSA-N
XLogP3.55
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.41
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-acetamidophenyl)-2-oxoethyl] 1-(2,4-difluorobenzoyl)piperidine-4-carboxylate
CID 30322407
butyl 1-(2,4-difluorobenzoyl)piperidine-4-carboxylate
CID 91717484
ethyl 1-(4-fluoro-2-methylbenzoyl)piperidine-4-carboxylate
CID 110209267
(2-fluorophenyl)methyl 1-(2,4-difluorobenzoyl)piperidine-4-carboxylate
CID 43029960
butyl 1-[1-(2,4-difluorobenzoyl)piperidine-4-carbonyl]piperidine-4-carboxylate
CID 91737604
[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate
CID 7740015
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 1-(2,4-difluorobenzoyl)piperidine-4-carboxylate
CID 30322796
[2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 1-(2,4-difluorobenzoyl)piperidine-4-carboxylate
CID 30322574
[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 1-(2,4-difluorobenzoyl)piperidine-4-carboxylate
CID 55375713
[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 1-(2,4-difluorobenzoyl)piperidine-4-carboxylate
CID 34776452
ethyl 1-(2-bromo-4-fluorobenzoyl)piperidine-4-carboxylate
CID 28834341
(4-nitrophenyl)methyl 1-(2,4-difluorobenzoyl)piperidine-4-carboxylate
CID 30321129

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylphenyl)-2-oxoethyl] 1-(2,4-difluorobenzoyl)piperidine-4-carboxylate?
The IUPAC name of [2-(4-methylphenyl)-2-oxoethyl] 1-(2,4-difluorobenzoyl)piperidine-4-carboxylate (CID 39605391) is [2-(4-methylphenyl)-2-oxoethyl] 1-(2,4-difluorobenzoyl)piperidine-4-carboxylate.
What is the SMILES notation for [2-(4-methylphenyl)-2-oxoethyl] 1-(2,4-difluorobenzoyl)piperidine-4-carboxylate?
The canonical SMILES for [2-(4-methylphenyl)-2-oxoethyl] 1-(2,4-difluorobenzoyl)piperidine-4-carboxylate is Cc1ccc(C(=O)COC(=O)C2CCN(C(=O)c3ccc(F)cc3F)CC2)cc1.
What is the InChIKey of [2-(4-methylphenyl)-2-oxoethyl] 1-(2,4-difluorobenzoyl)piperidine-4-carboxylate?
The InChIKey is DLGJORZZPGQTLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2NO4/c1-14-2-4-15(5-3-14)20(26)13-29-22(28)16-8-10-25(11-9-16)21(27)18-7-6-17(23)12-19(18)24/h2-7,12,16H,8-11,13H2,1H3.
What are the key properties of [2-(4-methylphenyl)-2-oxoethyl] 1-(2,4-difluorobenzoyl)piperidine-4-carboxylate?
[2-(4-methylphenyl)-2-oxoethyl] 1-(2,4-difluorobenzoyl)piperidine-4-carboxylate has a molecular weight of 401.41 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylphenyl)-2-oxoethyl] 1-(2,4-difluorobenzoyl)piperidine-4-carboxylate is sourced from PubChem (CID 39605391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).