N-[4-(2,5-dioxopyrrol-1-yl)butyl]-2,2,2-trifluoro-N-[2-(methylamino)ethyl]acetamide

C13H18F3N3O3 — CID 89428211

IUPACN-[4-(2,5-dioxopyrrol-1-yl)butyl]-2,2,2-trifluoro-N-[2-(methylamino)ethyl]acetamide
SMILESCNCCN(CCCCN1C(=O)C=CC1=O)C(=O)C(F)(F)F
InChIInChI=1S/C13H18F3N3O3/c1-17-6-9-18(12(22)13(14,15)16)7-2-3-8-19-10(20)4-5-11(19)21/h4-5,17H,2-3,6-9H2,1H3
InChIKeyCFQIZULFPDOVNK-UHFFFAOYSA-N
MW321.30 g/mol
LogP0.30
Rot. Bonds8

About N-[4-(2,5-dioxopyrrol-1-yl)butyl]-2,2,2-trifluoro-N-[2-(methylamino)ethyl]acetamide

N-[4-(2,5-dioxopyrrol-1-yl)butyl]-2,2,2-trifluoro-N-[2-(methylamino)ethyl]acetamide (PubChem CID 89428211) has the molecular formula C13H18F3N3O3 and a molecular weight of 321.30 g/mol. Its IUPAC name is N-[4-(2,5-dioxopyrrol-1-yl)butyl]-2,2,2-trifluoro-N-[2-(methylamino)ethyl]acetamide.

Molecular Properties

Compound NameN-[4-(2,5-dioxopyrrol-1-yl)butyl]-2,2,2-trifluoro-N-[2-(methylamino)ethyl]acetamide
PubChem CID89428211
Molecular FormulaC13H18F3N3O3
Molecular Weight321.30 g/mol
Exact Mass321.13
IUPAC NameN-[4-(2,5-dioxopyrrol-1-yl)butyl]-2,2,2-trifluoro-N-[2-(methylamino)ethyl]acetamide
SMILESCNCCN(CCCCN1C(=O)C=CC1=O)C(=O)C(F)(F)F
InChIInChI=1S/C13H18F3N3O3/c1-17-6-9-18(12(22)13(14,15)16)7-2-3-8-19-10(20)4-5-11(19)21/h4-5,17H,2-3,6-9H2,1H3
InChIKeyCFQIZULFPDOVNK-UHFFFAOYSA-N
XLogP0.30
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.30
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2,5-dioxopyrrol-1-yl)butyl]-2,2,2-trifluoro-N-[2-(methylamino)ethyl]acetamide?
The IUPAC name of N-[4-(2,5-dioxopyrrol-1-yl)butyl]-2,2,2-trifluoro-N-[2-(methylamino)ethyl]acetamide (CID 89428211) is N-[4-(2,5-dioxopyrrol-1-yl)butyl]-2,2,2-trifluoro-N-[2-(methylamino)ethyl]acetamide.
What is the SMILES notation for N-[4-(2,5-dioxopyrrol-1-yl)butyl]-2,2,2-trifluoro-N-[2-(methylamino)ethyl]acetamide?
The canonical SMILES for N-[4-(2,5-dioxopyrrol-1-yl)butyl]-2,2,2-trifluoro-N-[2-(methylamino)ethyl]acetamide is CNCCN(CCCCN1C(=O)C=CC1=O)C(=O)C(F)(F)F.
What is the InChIKey of N-[4-(2,5-dioxopyrrol-1-yl)butyl]-2,2,2-trifluoro-N-[2-(methylamino)ethyl]acetamide?
The InChIKey is CFQIZULFPDOVNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O3/c1-17-6-9-18(12(22)13(14,15)16)7-2-3-8-19-10(20)4-5-11(19)21/h4-5,17H,2-3,6-9H2,1H3.
What are the key properties of N-[4-(2,5-dioxopyrrol-1-yl)butyl]-2,2,2-trifluoro-N-[2-(methylamino)ethyl]acetamide?
N-[4-(2,5-dioxopyrrol-1-yl)butyl]-2,2,2-trifluoro-N-[2-(methylamino)ethyl]acetamide has a molecular weight of 321.30 g/mol, XLogP of 0.30, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,5-dioxopyrrol-1-yl)butyl]-2,2,2-trifluoro-N-[2-(methylamino)ethyl]acetamide is sourced from PubChem (CID 89428211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).