[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 1-(4-fluorobenzoyl)piperidine-3-carboxylate

C24H27FN2O4 — CID 46660883

IUPAC[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 1-(4-fluorobenzoyl)piperidine-3-carboxylate
SMILESCCc1cccc(C)c1NC(=O)COC(=O)C1CCCN(C(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C24H27FN2O4/c1-3-17-7-4-6-16(2)22(17)26-21(28)15-31-24(30)19-8-5-13-27(14-19)23(29)18-9-11-20(25)12-10-18/h4,6-7,9-12,19H,3,5,8,13-15H2,1-2H3,(H,26,28)
InChIKeyLJRBFEQWXLDUCD-UHFFFAOYSA-N
MW426.49 g/mol
LogP3.73
Rot. Bonds6

About [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 1-(4-fluorobenzoyl)piperidine-3-carboxylate

[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 1-(4-fluorobenzoyl)piperidine-3-carboxylate (PubChem CID 46660883) has the molecular formula C24H27FN2O4 and a molecular weight of 426.49 g/mol. Its IUPAC name is [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 1-(4-fluorobenzoyl)piperidine-3-carboxylate.

Molecular Properties

Compound Name[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 1-(4-fluorobenzoyl)piperidine-3-carboxylate
PubChem CID46660883
Molecular FormulaC24H27FN2O4
Molecular Weight426.49 g/mol
Exact Mass426.20
IUPAC Name[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 1-(4-fluorobenzoyl)piperidine-3-carboxylate
SMILESCCc1cccc(C)c1NC(=O)COC(=O)C1CCCN(C(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C24H27FN2O4/c1-3-17-7-4-6-16(2)22(17)26-21(28)15-31-24(30)19-8-5-13-27(14-19)23(29)18-9-11-20(25)12-10-18/h4,6-7,9-12,19H,3,5,8,13-15H2,1-2H3,(H,26,28)
InChIKeyLJRBFEQWXLDUCD-UHFFFAOYSA-N
XLogP3.73
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1-(4-fluorobenzoyl)piperidine-3-carboxylate
CID 55459377
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (3S)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 7323644
[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl] 1-(4-fluorobenzoyl)piperidine-3-carboxylate
CID 46660896
ethyl 1-[2-[1-(4-fluorobenzoyl)piperidine-3-carbonyl]oxyacetyl]piperidine-2-carboxylate
CID 55473641
[2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] 1-(4-fluorobenzoyl)piperidine-3-carboxylate
CID 55459376
ethyl 1-[1-(4-fluorobenzoyl)piperidine-4-carbonyl]piperidine-3-carboxylate
CID 55345207
[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1-(4-fluorobenzoyl)piperidine-3-carboxylate
CID 55472289
ethyl (3S)-1-(2,6-dimethylbenzoyl)piperidine-3-carboxylate
CID 103783546
N-(2-ethyl-6-methylphenyl)-1-propanoylpiperidine-3-carboxamide
CID 60527195
ethyl 1-[4-(phenylcarbamoylamino)benzoyl]piperidine-3-carboxylate
CID 51250741
ethyl (3R)-1-(4-benzoylbenzoyl)piperidine-3-carboxylate
CID 30283825
(3R)-N-(2-ethyl-6-methylphenyl)-1-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 93492077

Frequently Asked Questions

What is the IUPAC name of [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 1-(4-fluorobenzoyl)piperidine-3-carboxylate?
The IUPAC name of [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 1-(4-fluorobenzoyl)piperidine-3-carboxylate (CID 46660883) is [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 1-(4-fluorobenzoyl)piperidine-3-carboxylate.
What is the SMILES notation for [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 1-(4-fluorobenzoyl)piperidine-3-carboxylate?
The canonical SMILES for [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 1-(4-fluorobenzoyl)piperidine-3-carboxylate is CCc1cccc(C)c1NC(=O)COC(=O)C1CCCN(C(=O)c2ccc(F)cc2)C1.
What is the InChIKey of [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 1-(4-fluorobenzoyl)piperidine-3-carboxylate?
The InChIKey is LJRBFEQWXLDUCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN2O4/c1-3-17-7-4-6-16(2)22(17)26-21(28)15-31-24(30)19-8-5-13-27(14-19)23(29)18-9-11-20(25)12-10-18/h4,6-7,9-12,19H,3,5,8,13-15H2,1-2H3,(H,26,28).
What are the key properties of [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 1-(4-fluorobenzoyl)piperidine-3-carboxylate?
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 1-(4-fluorobenzoyl)piperidine-3-carboxylate has a molecular weight of 426.49 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 1-(4-fluorobenzoyl)piperidine-3-carboxylate is sourced from PubChem (CID 46660883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).