N-[[4-tert-butyl-1-[2-(2-hydroxyethoxy)ethyl]piperazin-2-yl]methyl]-2,2,2-trifluoroacetamide

C15H28F3N3O3 — CID 90041377

IUPACN-[[4-tert-butyl-1-[2-(2-hydroxyethoxy)ethyl]piperazin-2-yl]methyl]-2,2,2-trifluoroacetamide
SMILESCC(C)(C)N1CCN(CCOCCO)C(CNC(=O)C(F)(F)F)C1
InChIInChI=1S/C15H28F3N3O3/c1-14(2,3)21-5-4-20(6-8-24-9-7-22)12(11-21)10-19-13(23)15(16,17)18/h12,22H,4-11H2,1-3H3,(H,19,23)
InChIKeyPRGDLUPHSXJUJK-UHFFFAOYSA-N
MW355.40 g/mol
LogP0.46
Rot. Bonds7

About N-[[4-tert-butyl-1-[2-(2-hydroxyethoxy)ethyl]piperazin-2-yl]methyl]-2,2,2-trifluoroacetamide

N-[[4-tert-butyl-1-[2-(2-hydroxyethoxy)ethyl]piperazin-2-yl]methyl]-2,2,2-trifluoroacetamide (PubChem CID 90041377) has the molecular formula C15H28F3N3O3 and a molecular weight of 355.40 g/mol. Its IUPAC name is N-[[4-tert-butyl-1-[2-(2-hydroxyethoxy)ethyl]piperazin-2-yl]methyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[[4-tert-butyl-1-[2-(2-hydroxyethoxy)ethyl]piperazin-2-yl]methyl]-2,2,2-trifluoroacetamide
PubChem CID90041377
Molecular FormulaC15H28F3N3O3
Molecular Weight355.40 g/mol
Exact Mass355.21
IUPAC NameN-[[4-tert-butyl-1-[2-(2-hydroxyethoxy)ethyl]piperazin-2-yl]methyl]-2,2,2-trifluoroacetamide
SMILESCC(C)(C)N1CCN(CCOCCO)C(CNC(=O)C(F)(F)F)C1
InChIInChI=1S/C15H28F3N3O3/c1-14(2,3)21-5-4-20(6-8-24-9-7-22)12(11-21)10-19-13(23)15(16,17)18/h12,22H,4-11H2,1-3H3,(H,19,23)
InChIKeyPRGDLUPHSXJUJK-UHFFFAOYSA-N
XLogP0.46
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 N-[[4-tert-butyl-1-[2-(2-hydroxyethoxy)ethyl]piperazin-2-yl]methyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[[4-tert-butyl-1-[2-(2-hydroxyethoxy)ethyl]piperazin-2-yl]methyl]-2,2,2-trifluoroacetamide (CID 90041377) is N-[[4-tert-butyl-1-[2-(2-hydroxyethoxy)ethyl]piperazin-2-yl]methyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[[4-tert-butyl-1-[2-(2-hydroxyethoxy)ethyl]piperazin-2-yl]methyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[[4-tert-butyl-1-[2-(2-hydroxyethoxy)ethyl]piperazin-2-yl]methyl]-2,2,2-trifluoroacetamide is CC(C)(C)N1CCN(CCOCCO)C(CNC(=O)C(F)(F)F)C1.
What is the InChIKey of N-[[4-tert-butyl-1-[2-(2-hydroxyethoxy)ethyl]piperazin-2-yl]methyl]-2,2,2-trifluoroacetamide?
The InChIKey is PRGDLUPHSXJUJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28F3N3O3/c1-14(2,3)21-5-4-20(6-8-24-9-7-22)12(11-21)10-19-13(23)15(16,17)18/h12,22H,4-11H2,1-3H3,(H,19,23).
What are the key properties of N-[[4-tert-butyl-1-[2-(2-hydroxyethoxy)ethyl]piperazin-2-yl]methyl]-2,2,2-trifluoroacetamide?
N-[[4-tert-butyl-1-[2-(2-hydroxyethoxy)ethyl]piperazin-2-yl]methyl]-2,2,2-trifluoroacetamide has a molecular weight of 355.40 g/mol, XLogP of 0.46, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-tert-butyl-1-[2-(2-hydroxyethoxy)ethyl]piperazin-2-yl]methyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 90041377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).