[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate

C22H21ClFNO4 — CID 8635136

IUPAC[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate
SMILESC[C@H](OC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C22H21ClFNO4/c1-14(20(26)15-4-8-19(24)9-5-15)29-22(28)17-10-12-25(13-11-17)21(27)16-2-6-18(23)7-3-16/h2-9,14,17H,10-13H2,1H3/t14-/m0/s1
InChIKeyQYHYXZNGALAHKJ-AWEZNQCLSA-N
MW417.86 g/mol
LogP4.15
Rot. Bonds5

About [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate

[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate (PubChem CID 8635136) has the molecular formula C22H21ClFNO4 and a molecular weight of 417.86 g/mol. Its IUPAC name is [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate
PubChem CID8635136
Molecular FormulaC22H21ClFNO4
Molecular Weight417.86 g/mol
Exact Mass417.11
IUPAC Name[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate
SMILESC[C@H](OC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C22H21ClFNO4/c1-14(20(26)15-4-8-19(24)9-5-15)29-22(28)17-10-12-25(13-11-17)21(27)16-2-6-18(23)7-3-16/h2-9,14,17H,10-13H2,1H3/t14-/m0/s1
InChIKeyQYHYXZNGALAHKJ-AWEZNQCLSA-N
XLogP4.15
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.86
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate
CID 8635137
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate
CID 7360104
[(2R)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate
CID 8887423
[(1S)-1-phenylethyl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate
CID 7739997
[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate
CID 55420124
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate
CID 7360041
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 7836674
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate
CID 46622384
[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate
CID 55309471
[1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate
CID 43026297
[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate
CID 8940433
(4-propan-2-ylphenyl) 1-(4-chlorobenzoyl)piperidine-4-carboxylate
CID 18228909

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate?
The IUPAC name of [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate (CID 8635136) is [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate.
What is the SMILES notation for [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate?
The canonical SMILES for [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate is C[C@H](OC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1)C(=O)c1ccc(F)cc1.
What is the InChIKey of [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate?
The InChIKey is QYHYXZNGALAHKJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H21ClFNO4/c1-14(20(26)15-4-8-19(24)9-5-15)29-22(28)17-10-12-25(13-11-17)21(27)16-2-6-18(23)7-3-16/h2-9,14,17H,10-13H2,1H3/t14-/m0/s1.
What are the key properties of [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate?
[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate has a molecular weight of 417.86 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate is sourced from PubChem (CID 8635136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).