2-(4-pentylsulfonylpiperazin-1-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone

C17H30F3N3O3S — CID 86936853

IUPAC2-(4-pentylsulfonylpiperazin-1-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone
SMILESCCCCCS(=O)(=O)N1CCN(CC(=O)N2CCCC(C(F)(F)F)C2)CC1
InChIInChI=1S/C17H30F3N3O3S/c1-2-3-4-12-27(25,26)23-10-8-21(9-11-23)14-16(24)22-7-5-6-15(13-22)17(18,19)20/h15H,2-14H2,1H3
InChIKeyPFTVJDXNAIGORR-UHFFFAOYSA-N
MW413.51 g/mol
LogP1.92
Rot. Bonds7

About 2-(4-pentylsulfonylpiperazin-1-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone

2-(4-pentylsulfonylpiperazin-1-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone (PubChem CID 86936853) has the molecular formula C17H30F3N3O3S and a molecular weight of 413.51 g/mol. Its IUPAC name is 2-(4-pentylsulfonylpiperazin-1-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-pentylsulfonylpiperazin-1-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone
PubChem CID86936853
Molecular FormulaC17H30F3N3O3S
Molecular Weight413.51 g/mol
Exact Mass413.20
IUPAC Name2-(4-pentylsulfonylpiperazin-1-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone
SMILESCCCCCS(=O)(=O)N1CCN(CC(=O)N2CCCC(C(F)(F)F)C2)CC1
InChIInChI=1S/C17H30F3N3O3S/c1-2-3-4-12-27(25,26)23-10-8-21(9-11-23)14-16(24)22-7-5-6-15(13-22)17(18,19)20/h15H,2-14H2,1H3
InChIKeyPFTVJDXNAIGORR-UHFFFAOYSA-N
XLogP1.92
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.51
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-(4-pentylsulfonylpiperazin-1-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(4-pentylsulfonylpiperazin-1-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone (CID 86936853) is 2-(4-pentylsulfonylpiperazin-1-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-pentylsulfonylpiperazin-1-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(4-pentylsulfonylpiperazin-1-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone is CCCCCS(=O)(=O)N1CCN(CC(=O)N2CCCC(C(F)(F)F)C2)CC1.
What is the InChIKey of 2-(4-pentylsulfonylpiperazin-1-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone?
The InChIKey is PFTVJDXNAIGORR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30F3N3O3S/c1-2-3-4-12-27(25,26)23-10-8-21(9-11-23)14-16(24)22-7-5-6-15(13-22)17(18,19)20/h15H,2-14H2,1H3.
What are the key properties of 2-(4-pentylsulfonylpiperazin-1-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone?
2-(4-pentylsulfonylpiperazin-1-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone has a molecular weight of 413.51 g/mol, XLogP of 1.92, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-pentylsulfonylpiperazin-1-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 86936853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).