4-(2,5-dioxopyrrol-1-yl)-N-[2-(methylamino)ethyl]butanamide;2,2,2-trifluoroacetic acid

C13H18F3N3O5 — CID 70980839

IUPAC4-(2,5-dioxopyrrol-1-yl)-N-[2-(methylamino)ethyl]butanamide;2,2,2-trifluoroacetic acid
SMILESCNCCNC(=O)CCCN1C(=O)C=CC1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C11H17N3O3.C2HF3O2/c1-12-6-7-13-9(15)3-2-8-14-10(16)4-5-11(14)17;3-2(4,5)1(6)7/h4-5,12H,2-3,6-8H2,1H3,(H,13,15);(H,6,7)
InChIKeyCVPKXUOVXWAIBK-UHFFFAOYSA-N
MW353.30 g/mol
LogP-0.34
Rot. Bonds7

About 4-(2,5-dioxopyrrol-1-yl)-N-[2-(methylamino)ethyl]butanamide;2,2,2-trifluoroacetic acid

4-(2,5-dioxopyrrol-1-yl)-N-[2-(methylamino)ethyl]butanamide;2,2,2-trifluoroacetic acid (PubChem CID 70980839) has the molecular formula C13H18F3N3O5 and a molecular weight of 353.30 g/mol. Its IUPAC name is 4-(2,5-dioxopyrrol-1-yl)-N-[2-(methylamino)ethyl]butanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(2,5-dioxopyrrol-1-yl)-N-[2-(methylamino)ethyl]butanamide;2,2,2-trifluoroacetic acid
PubChem CID70980839
Molecular FormulaC13H18F3N3O5
Molecular Weight353.30 g/mol
Exact Mass353.12
IUPAC Name4-(2,5-dioxopyrrol-1-yl)-N-[2-(methylamino)ethyl]butanamide;2,2,2-trifluoroacetic acid
SMILESCNCCNC(=O)CCCN1C(=O)C=CC1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C11H17N3O3.C2HF3O2/c1-12-6-7-13-9(15)3-2-8-14-10(16)4-5-11(14)17;3-2(4,5)1(6)7/h4-5,12H,2-3,6-8H2,1H3,(H,13,15);(H,6,7)
InChIKeyCVPKXUOVXWAIBK-UHFFFAOYSA-N
XLogP-0.34
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.30
LogP ≤ 5-0.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 4-(2,5-dioxopyrrol-1-yl)-N-[2-(methylamino)ethyl]butanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(2,5-dioxopyrrol-1-yl)-N-[2-(methylamino)ethyl]butanamide;2,2,2-trifluoroacetic acid (CID 70980839) is 4-(2,5-dioxopyrrol-1-yl)-N-[2-(methylamino)ethyl]butanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(2,5-dioxopyrrol-1-yl)-N-[2-(methylamino)ethyl]butanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(2,5-dioxopyrrol-1-yl)-N-[2-(methylamino)ethyl]butanamide;2,2,2-trifluoroacetic acid is CNCCNC(=O)CCCN1C(=O)C=CC1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(2,5-dioxopyrrol-1-yl)-N-[2-(methylamino)ethyl]butanamide;2,2,2-trifluoroacetic acid?
The InChIKey is CVPKXUOVXWAIBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3.C2HF3O2/c1-12-6-7-13-9(15)3-2-8-14-10(16)4-5-11(14)17;3-2(4,5)1(6)7/h4-5,12H,2-3,6-8H2,1H3,(H,13,15);(H,6,7).
What are the key properties of 4-(2,5-dioxopyrrol-1-yl)-N-[2-(methylamino)ethyl]butanamide;2,2,2-trifluoroacetic acid?
4-(2,5-dioxopyrrol-1-yl)-N-[2-(methylamino)ethyl]butanamide;2,2,2-trifluoroacetic acid has a molecular weight of 353.30 g/mol, XLogP of -0.34, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dioxopyrrol-1-yl)-N-[2-(methylamino)ethyl]butanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70980839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).