[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate

C24H27FN2O4 — CID 46622384

IUPAC[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate
SMILESCc1cccc(C)c1NC(=O)C(C)OC(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C24H27FN2O4/c1-15-5-4-6-16(2)21(15)26-22(28)17(3)31-24(30)19-11-13-27(14-12-19)23(29)18-7-9-20(25)10-8-18/h4-10,17,19H,11-14H2,1-3H3,(H,26,28)
InChIKeyUACSCGYUVPHRGK-UHFFFAOYSA-N
MW426.49 g/mol
LogP3.87
Rot. Bonds5

About [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate

[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate (PubChem CID 46622384) has the molecular formula C24H27FN2O4 and a molecular weight of 426.49 g/mol. Its IUPAC name is [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate
PubChem CID46622384
Molecular FormulaC24H27FN2O4
Molecular Weight426.49 g/mol
Exact Mass426.20
IUPAC Name[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate
SMILESCc1cccc(C)c1NC(=O)C(C)OC(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C24H27FN2O4/c1-15-5-4-6-16(2)21(15)26-22(28)17(3)31-24(30)19-11-13-27(14-12-19)23(29)18-7-9-20(25)10-8-18/h4-10,17,19H,11-14H2,1-3H3,(H,26,28)
InChIKeyUACSCGYUVPHRGK-UHFFFAOYSA-N
XLogP3.87
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 46695758
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate
CID 7360104
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate
CID 7360041
[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 1-(2-methylbenzoyl)piperidine-4-carboxylate
CID 8940347
[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate
CID 8940433
[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate
CID 55420124
[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate
CID 8635136
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate
CID 8635137
[(1S)-1-phenylethyl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate
CID 7739997
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
CID 8697870
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 7836659
[1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate
CID 4833196

Frequently Asked Questions

What is the IUPAC name of [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate?
The IUPAC name of [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate (CID 46622384) is [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate.
What is the SMILES notation for [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate?
The canonical SMILES for [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate is Cc1cccc(C)c1NC(=O)C(C)OC(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate?
The InChIKey is UACSCGYUVPHRGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN2O4/c1-15-5-4-6-16(2)21(15)26-22(28)17(3)31-24(30)19-11-13-27(14-12-19)23(29)18-7-9-20(25)10-8-18/h4-10,17,19H,11-14H2,1-3H3,(H,26,28).
What are the key properties of [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate?
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate has a molecular weight of 426.49 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate is sourced from PubChem (CID 46622384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).