2,2,2-trifluoro-N-[4-[4-oxido-6-oxo-5-[4-[(2,2,2-trifluoroacetyl)amino]butyl]piperazin-4-ium-2-yl]butyl]acetamide

C16H24F6N4O4 — CID 163838916

IUPAC2,2,2-trifluoro-N-[4-[4-oxido-6-oxo-5-[4-[(2,2,2-trifluoroacetyl)amino]butyl]piperazin-4-ium-2-yl]butyl]acetamide
SMILESO=C1NC(CCCCNC(=O)C(F)(F)F)C[NH+]([O-])C1CCCCNC(=O)C(F)(F)F
InChIInChI=1S/C16H24F6N4O4/c17-15(18,19)13(28)23-7-3-1-5-10-9-26(30)11(12(27)25-10)6-2-4-8-24-14(29)16(20,21)22/h10-11,26H,1-9H2,(H,23,28)(H,24,29)(H,25,27)
InChIKeyOKEPUTOISKEQDP-UHFFFAOYSA-N
MW450.38 g/mol
LogP-0.07
Rot. Bonds10

About 2,2,2-trifluoro-N-[4-[4-oxido-6-oxo-5-[4-[(2,2,2-trifluoroacetyl)amino]butyl]piperazin-4-ium-2-yl]butyl]acetamide

2,2,2-trifluoro-N-[4-[4-oxido-6-oxo-5-[4-[(2,2,2-trifluoroacetyl)amino]butyl]piperazin-4-ium-2-yl]butyl]acetamide (PubChem CID 163838916) has the molecular formula C16H24F6N4O4 and a molecular weight of 450.38 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[4-[4-oxido-6-oxo-5-[4-[(2,2,2-trifluoroacetyl)amino]butyl]piperazin-4-ium-2-yl]butyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[4-[4-oxido-6-oxo-5-[4-[(2,2,2-trifluoroacetyl)amino]butyl]piperazin-4-ium-2-yl]butyl]acetamide
PubChem CID163838916
Molecular FormulaC16H24F6N4O4
Molecular Weight450.38 g/mol
Exact Mass450.17
IUPAC Name2,2,2-trifluoro-N-[4-[4-oxido-6-oxo-5-[4-[(2,2,2-trifluoroacetyl)amino]butyl]piperazin-4-ium-2-yl]butyl]acetamide
SMILESO=C1NC(CCCCNC(=O)C(F)(F)F)C[NH+]([O-])C1CCCCNC(=O)C(F)(F)F
InChIInChI=1S/C16H24F6N4O4/c17-15(18,19)13(28)23-7-3-1-5-10-9-26(30)11(12(27)25-10)6-2-4-8-24-14(29)16(20,21)22/h10-11,26H,1-9H2,(H,23,28)(H,24,29)(H,25,27)
InChIKeyOKEPUTOISKEQDP-UHFFFAOYSA-N
XLogP-0.07
TPSA114.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.38
LogP ≤ 5-0.07
H-Bond Donors ≤ 54
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 2,2,2-trifluoro-N-[4-[4-oxido-6-oxo-5-[4-[(2,2,2-trifluoroacetyl)amino]butyl]piperazin-4-ium-2-yl]butyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[4-[4-oxido-6-oxo-5-[4-[(2,2,2-trifluoroacetyl)amino]butyl]piperazin-4-ium-2-yl]butyl]acetamide (CID 163838916) is 2,2,2-trifluoro-N-[4-[4-oxido-6-oxo-5-[4-[(2,2,2-trifluoroacetyl)amino]butyl]piperazin-4-ium-2-yl]butyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[4-[4-oxido-6-oxo-5-[4-[(2,2,2-trifluoroacetyl)amino]butyl]piperazin-4-ium-2-yl]butyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[4-[4-oxido-6-oxo-5-[4-[(2,2,2-trifluoroacetyl)amino]butyl]piperazin-4-ium-2-yl]butyl]acetamide is O=C1NC(CCCCNC(=O)C(F)(F)F)C[NH+]([O-])C1CCCCNC(=O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-[4-[4-oxido-6-oxo-5-[4-[(2,2,2-trifluoroacetyl)amino]butyl]piperazin-4-ium-2-yl]butyl]acetamide?
The InChIKey is OKEPUTOISKEQDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F6N4O4/c17-15(18,19)13(28)23-7-3-1-5-10-9-26(30)11(12(27)25-10)6-2-4-8-24-14(29)16(20,21)22/h10-11,26H,1-9H2,(H,23,28)(H,24,29)(H,25,27).
What are the key properties of 2,2,2-trifluoro-N-[4-[4-oxido-6-oxo-5-[4-[(2,2,2-trifluoroacetyl)amino]butyl]piperazin-4-ium-2-yl]butyl]acetamide?
2,2,2-trifluoro-N-[4-[4-oxido-6-oxo-5-[4-[(2,2,2-trifluoroacetyl)amino]butyl]piperazin-4-ium-2-yl]butyl]acetamide has a molecular weight of 450.38 g/mol, XLogP of -0.07, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[4-[4-oxido-6-oxo-5-[4-[(2,2,2-trifluoroacetyl)amino]butyl]piperazin-4-ium-2-yl]butyl]acetamide is sourced from PubChem (CID 163838916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).