[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate

C22H24F2N2O5S — CID 46622745

IUPAC[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
SMILESCC(OC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C22H24F2N2O5S/c1-15(21(27)25-14-16-2-4-18(23)5-3-16)31-22(28)17-10-12-26(13-11-17)32(29,30)20-8-6-19(24)7-9-20/h2-9,15,17H,10-14H2,1H3,(H,25,27)
InChIKeyKJBMXYSWOBTYMG-UHFFFAOYSA-N
MW466.51 g/mol
LogP2.61
Rot. Bonds7

About [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate

[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 46622745) has the molecular formula C22H24F2N2O5S and a molecular weight of 466.51 g/mol. Its IUPAC name is [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
PubChem CID46622745
Molecular FormulaC22H24F2N2O5S
Molecular Weight466.51 g/mol
Exact Mass466.14
IUPAC Name[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
SMILESCC(OC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C22H24F2N2O5S/c1-15(21(27)25-14-16-2-4-18(23)5-3-16)31-22(28)17-10-12-26(13-11-17)32(29,30)20-8-6-19(24)7-9-20/h2-9,15,17H,10-14H2,1H3,(H,25,27)
InChIKeyKJBMXYSWOBTYMG-UHFFFAOYSA-N
XLogP2.61
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.51
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 8940241
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 7739772
[1-[(4-chlorophenyl)methylamino]-1-oxopropan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 46622331
[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 8940223
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate
CID 46624378
[1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 55641087
[(2S)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 98605362
[1-(2-acetylanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 55420345
1-(4-chlorophenyl)sulfonyl-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
CID 2668514
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 46646743
N-[[4-(diethylaminomethyl)phenyl]methyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 27332723
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Frequently Asked Questions

What is the IUPAC name of [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate (CID 46622745) is [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate is CC(OC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)C(=O)NCc1ccc(F)cc1.
What is the InChIKey of [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is KJBMXYSWOBTYMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N2O5S/c1-15(21(27)25-14-16-2-4-18(23)5-3-16)31-22(28)17-10-12-26(13-11-17)32(29,30)20-8-6-19(24)7-9-20/h2-9,15,17H,10-14H2,1H3,(H,25,27).
What are the key properties of [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate?
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 466.51 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 46622745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).