[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate

C22H24FN3O4 — CID 7836659

IUPAC[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
SMILESC[C@@H](OC(=O)C1CCN(C(=O)Nc2ccccc2)CC1)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C22H24FN3O4/c1-15(20(27)24-19-9-7-17(23)8-10-19)30-21(28)16-11-13-26(14-12-16)22(29)25-18-5-3-2-4-6-18/h2-10,15-16H,11-14H2,1H3,(H,24,27)(H,25,29)/t15-/m1/s1
InChIKeyKVINXGLWCVFKCT-OAHLLOKOSA-N
MW413.45 g/mol
LogP3.64
Rot. Bonds5

About [(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate

[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate (PubChem CID 7836659) has the molecular formula C22H24FN3O4 and a molecular weight of 413.45 g/mol. Its IUPAC name is [(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
PubChem CID7836659
Molecular FormulaC22H24FN3O4
Molecular Weight413.45 g/mol
Exact Mass413.18
IUPAC Name[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
SMILESC[C@@H](OC(=O)C1CCN(C(=O)Nc2ccccc2)CC1)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C22H24FN3O4/c1-15(20(27)24-19-9-7-17(23)8-10-19)30-21(28)16-11-13-26(14-12-16)22(29)25-18-5-3-2-4-6-18/h2-10,15-16H,11-14H2,1H3,(H,24,27)(H,25,29)/t15-/m1/s1
InChIKeyKVINXGLWCVFKCT-OAHLLOKOSA-N
XLogP3.64
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1-anilino-1-oxopropan-2-yl) 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 55320775
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 7836674
[(2R)-1-(4-nitroanilino)-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 30016751
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate
CID 7360104
[1-(cyclohexylamino)-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 42902325
[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 7836630
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] cyclobutanecarboxylate
CID 7717348
[1-(4-fluoroanilino)-1-oxopropan-2-yl] cyclopentanecarboxylate
CID 42900728
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate
CID 7360041
[(2R)-1-anilino-1-oxopropan-2-yl] cyclopropanecarboxylate
CID 2511050
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
CID 8697870
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 8888135

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate?
The IUPAC name of [(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate (CID 7836659) is [(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate.
What is the SMILES notation for [(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate?
The canonical SMILES for [(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate is C[C@@H](OC(=O)C1CCN(C(=O)Nc2ccccc2)CC1)C(=O)Nc1ccc(F)cc1.
What is the InChIKey of [(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate?
The InChIKey is KVINXGLWCVFKCT-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H24FN3O4/c1-15(20(27)24-19-9-7-17(23)8-10-19)30-21(28)16-11-13-26(14-12-16)22(29)25-18-5-3-2-4-6-18/h2-10,15-16H,11-14H2,1H3,(H,24,27)(H,25,29)/t15-/m1/s1.
What are the key properties of [(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate?
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate has a molecular weight of 413.45 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate is sourced from PubChem (CID 7836659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).