1-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-3-ethylsulfanylpropan-1-one

C17H21F2NO2S — CID 51087401

IUPAC1-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-3-ethylsulfanylpropan-1-one
SMILESCCSCCC(=O)N1CCC(C(=O)c2cc(F)ccc2F)CC1
InChIInChI=1S/C17H21F2NO2S/c1-2-23-10-7-16(21)20-8-5-12(6-9-20)17(22)14-11-13(18)3-4-15(14)19/h3-4,11-12H,2,5-10H2,1H3
InChIKeyXEMMSSGIELUJMH-UHFFFAOYSA-N
MW341.42 g/mol
LogP3.53
Rot. Bonds6

About 1-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-3-ethylsulfanylpropan-1-one

1-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-3-ethylsulfanylpropan-1-one (PubChem CID 51087401) has the molecular formula C17H21F2NO2S and a molecular weight of 341.42 g/mol. Its IUPAC name is 1-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-3-ethylsulfanylpropan-1-one.

Molecular Properties

Compound Name1-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-3-ethylsulfanylpropan-1-one
PubChem CID51087401
Molecular FormulaC17H21F2NO2S
Molecular Weight341.42 g/mol
Exact Mass341.13
IUPAC Name1-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-3-ethylsulfanylpropan-1-one
SMILESCCSCCC(=O)N1CCC(C(=O)c2cc(F)ccc2F)CC1
InChIInChI=1S/C17H21F2NO2S/c1-2-23-10-7-16(21)20-8-5-12(6-9-20)17(22)14-11-13(18)3-4-15(14)19/h3-4,11-12H,2,5-10H2,1H3
InChIKeyXEMMSSGIELUJMH-UHFFFAOYSA-N
XLogP3.53
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-3-ethylsulfanylpropan-1-one?
The IUPAC name of 1-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-3-ethylsulfanylpropan-1-one (CID 51087401) is 1-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-3-ethylsulfanylpropan-1-one.
What is the SMILES notation for 1-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-3-ethylsulfanylpropan-1-one?
The canonical SMILES for 1-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-3-ethylsulfanylpropan-1-one is CCSCCC(=O)N1CCC(C(=O)c2cc(F)ccc2F)CC1.
What is the InChIKey of 1-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-3-ethylsulfanylpropan-1-one?
The InChIKey is XEMMSSGIELUJMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2NO2S/c1-2-23-10-7-16(21)20-8-5-12(6-9-20)17(22)14-11-13(18)3-4-15(14)19/h3-4,11-12H,2,5-10H2,1H3.
What are the key properties of 1-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-3-ethylsulfanylpropan-1-one?
1-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-3-ethylsulfanylpropan-1-one has a molecular weight of 341.42 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-3-ethylsulfanylpropan-1-one is sourced from PubChem (CID 51087401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).