[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate

C22H22F2N2O4 — CID 7360104

IUPAC[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate
SMILESC[C@H](OC(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C22H22F2N2O4/c1-14(20(27)25-19-8-6-18(24)7-9-19)30-22(29)16-10-12-26(13-11-16)21(28)15-2-4-17(23)5-3-15/h2-9,14,16H,10-13H2,1H3,(H,25,27)/t14-/m0/s1
InChIKeyBDYYLSSDXDOFGT-AWEZNQCLSA-N
MW416.42 g/mol
LogP3.39
Rot. Bonds5

About [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate

[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate (PubChem CID 7360104) has the molecular formula C22H22F2N2O4 and a molecular weight of 416.42 g/mol. Its IUPAC name is [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate
PubChem CID7360104
Molecular FormulaC22H22F2N2O4
Molecular Weight416.42 g/mol
Exact Mass416.15
IUPAC Name[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate
SMILESC[C@H](OC(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C22H22F2N2O4/c1-14(20(27)25-19-8-6-18(24)7-9-19)30-22(29)16-10-12-26(13-11-16)21(28)15-2-4-17(23)5-3-15/h2-9,14,16H,10-13H2,1H3,(H,25,27)/t14-/m0/s1
InChIKeyBDYYLSSDXDOFGT-AWEZNQCLSA-N
XLogP3.39
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.42
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate
CID 7360041
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate
CID 46622384
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 7836659
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
CID 8697870
[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate
CID 8940433
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] cyclobutanecarboxylate
CID 7717348
[1-(4-fluoroanilino)-1-oxopropan-2-yl] cyclopentanecarboxylate
CID 42900728
[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate
CID 55420124
[1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate
CID 43026297
[(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
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 7836674

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate?
The IUPAC name of [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate (CID 7360104) is [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate.
What is the SMILES notation for [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate?
The canonical SMILES for [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate is C[C@H](OC(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1)C(=O)Nc1ccc(F)cc1.
What is the InChIKey of [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate?
The InChIKey is BDYYLSSDXDOFGT-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H22F2N2O4/c1-14(20(27)25-19-8-6-18(24)7-9-19)30-22(29)16-10-12-26(13-11-16)21(28)15-2-4-17(23)5-3-15/h2-9,14,16H,10-13H2,1H3,(H,25,27)/t14-/m0/s1.
What are the key properties of [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate?
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate has a molecular weight of 416.42 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate is sourced from PubChem (CID 7360104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).