2-[4-(2,2,3,3-tetrafluoropropyl)piperazin-1-yl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone

C18H26F4N4OS — CID 86952141

IUPAC2-[4-(2,2,3,3-tetrafluoropropyl)piperazin-1-yl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone
SMILESO=C(CN1CCN(CC(F)(F)C(F)F)CC1)N1CCN(Cc2ccsc2)CC1
InChIInChI=1S/C18H26F4N4OS/c19-17(20)18(21,22)14-25-4-2-24(3-5-25)12-16(27)26-8-6-23(7-9-26)11-15-1-10-28-13-15/h1,10,13,17H,2-9,11-12,14H2
InChIKeyLKYMREPGJYDCTQ-UHFFFAOYSA-N
MW422.49 g/mol
LogP1.91
Rot. Bonds7

About 2-[4-(2,2,3,3-tetrafluoropropyl)piperazin-1-yl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone

2-[4-(2,2,3,3-tetrafluoropropyl)piperazin-1-yl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone (PubChem CID 86952141) has the molecular formula C18H26F4N4OS and a molecular weight of 422.49 g/mol. Its IUPAC name is 2-[4-(2,2,3,3-tetrafluoropropyl)piperazin-1-yl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-(2,2,3,3-tetrafluoropropyl)piperazin-1-yl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone
PubChem CID86952141
Molecular FormulaC18H26F4N4OS
Molecular Weight422.49 g/mol
Exact Mass422.18
IUPAC Name2-[4-(2,2,3,3-tetrafluoropropyl)piperazin-1-yl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone
SMILESO=C(CN1CCN(CC(F)(F)C(F)F)CC1)N1CCN(Cc2ccsc2)CC1
InChIInChI=1S/C18H26F4N4OS/c19-17(20)18(21,22)14-25-4-2-24(3-5-25)12-16(27)26-8-6-23(7-9-26)11-15-1-10-28-13-15/h1,10,13,17H,2-9,11-12,14H2
InChIKeyLKYMREPGJYDCTQ-UHFFFAOYSA-N
XLogP1.91
TPSA30.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,2,3,3-tetrafluoro-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propan-1-one
CID 103732222
2-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone
CID 86966576
2-[4-(hydroxymethyl)piperidin-1-yl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone
CID 110899410
2-[2-oxo-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethyl]sulfanylacetic acid
CID 104569508
2-[(3S)-3-hydroxypiperidin-1-yl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone
CID 94382593
2-(propan-2-ylamino)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone
CID 54869915
1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]-2-(triazol-1-yl)ethanone
CID 127417304
4-hydroxy-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]pentan-1-one
CID 79200562
5-chloro-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]pentan-1-one
CID 54874778
1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]-2-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone
CID 86894836
4-(methylamino)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]butan-1-one
CID 54869917
ethyl 4-(thiophen-3-ylmethyl)piperazine-1-carboxylate
CID 30981151

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,2,3,3-tetrafluoropropyl)piperazin-1-yl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[4-(2,2,3,3-tetrafluoropropyl)piperazin-1-yl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone (CID 86952141) is 2-[4-(2,2,3,3-tetrafluoropropyl)piperazin-1-yl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[4-(2,2,3,3-tetrafluoropropyl)piperazin-1-yl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[4-(2,2,3,3-tetrafluoropropyl)piperazin-1-yl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone is O=C(CN1CCN(CC(F)(F)C(F)F)CC1)N1CCN(Cc2ccsc2)CC1.
What is the InChIKey of 2-[4-(2,2,3,3-tetrafluoropropyl)piperazin-1-yl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone?
The InChIKey is LKYMREPGJYDCTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F4N4OS/c19-17(20)18(21,22)14-25-4-2-24(3-5-25)12-16(27)26-8-6-23(7-9-26)11-15-1-10-28-13-15/h1,10,13,17H,2-9,11-12,14H2.
What are the key properties of 2-[4-(2,2,3,3-tetrafluoropropyl)piperazin-1-yl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone?
2-[4-(2,2,3,3-tetrafluoropropyl)piperazin-1-yl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone has a molecular weight of 422.49 g/mol, XLogP of 1.91, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,2,3,3-tetrafluoropropyl)piperazin-1-yl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 86952141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).