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

C14H18F3N3O6 — CID 175868831

IUPACN-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethyl]butanamide;2,2,2-trifluoroacetic acid
SMILESCCCC(=O)NCCNC(=O)CN1C(=O)C=CC1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C12H17N3O4.C2HF3O2/c1-2-3-9(16)13-6-7-14-10(17)8-15-11(18)4-5-12(15)19;3-2(4,5)1(6)7/h4-5H,2-3,6-8H2,1H3,(H,13,16)(H,14,17);(H,6,7)
InChIKeyBPDKYRFEHRLNRI-UHFFFAOYSA-N
MW381.31 g/mol
LogP-0.42
Rot. Bonds7

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

N-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethyl]butanamide;2,2,2-trifluoroacetic acid (PubChem CID 175868831) has the molecular formula C14H18F3N3O6 and a molecular weight of 381.31 g/mol. Its IUPAC name is N-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethyl]butanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethyl]butanamide;2,2,2-trifluoroacetic acid
PubChem CID175868831
Molecular FormulaC14H18F3N3O6
Molecular Weight381.31 g/mol
Exact Mass381.11
IUPAC NameN-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethyl]butanamide;2,2,2-trifluoroacetic acid
SMILESCCCC(=O)NCCNC(=O)CN1C(=O)C=CC1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C12H17N3O4.C2HF3O2/c1-2-3-9(16)13-6-7-14-10(17)8-15-11(18)4-5-12(15)19;3-2(4,5)1(6)7/h4-5H,2-3,6-8H2,1H3,(H,13,16)(H,14,17);(H,6,7)
InChIKeyBPDKYRFEHRLNRI-UHFFFAOYSA-N
XLogP-0.42
TPSA132.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.31
LogP ≤ 5-0.42
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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Related Compounds

n-(2-aminoethyl)maleimide, trifluoroacetate salt
CID 16212752
2-[3-(2,5-Dioxopyrrol-1-yl)propanoylamino]ethylazanium;2,2,2-trifluoroacetate
CID 51341001
N-(2-aminoethyl)-4-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-N-methylbutanamide trifluoroacetate
CID 70980590
4-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-N-[2-(methylamino) ethyl]butanamide trifluoroacetate
CID 70980839
4-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-N-methyl-N-[2-(methylamino)ethyl]butanamide trifluoroacetate
CID 70981143
1-(4-Oxo-4-piperazin-1-ylbutyl)pyrrole-2,5-dione;2,2,2-trifluoroacetic acid
CID 70981275
[3-[2-(2,5-Dioxopyrrol-1-yl)ethylamino]-3-oxopropyl]azanium;2,2,2-trifluoroacetate
CID 90457575
6-(2,5-dioxopyrrol-1-yl)-N-methyl-N-[2-(methylamino)ethyl]hexanamide;2,2,2-trifluoroacetic acid
CID 117889789
1-amino-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 124091278
3-[2-(2,5-Dioxopyrrol-1-yl)ethylamino]propanamide;2,2,2-trifluoroacetic acid
CID 124091436
3-[2-(2,5-Dioxopyrrol-1-yl)ethylamino]propanoic acid;2,2,2-trifluoroacetic acid
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Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethyl]butanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethyl]butanamide;2,2,2-trifluoroacetic acid (CID 175868831) is N-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethyl]butanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethyl]butanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethyl]butanamide;2,2,2-trifluoroacetic acid is CCCC(=O)NCCNC(=O)CN1C(=O)C=CC1=O.O=C(O)C(F)(F)F.
What is the InChIKey of N-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethyl]butanamide;2,2,2-trifluoroacetic acid?
The InChIKey is BPDKYRFEHRLNRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4.C2HF3O2/c1-2-3-9(16)13-6-7-14-10(17)8-15-11(18)4-5-12(15)19;3-2(4,5)1(6)7/h4-5H,2-3,6-8H2,1H3,(H,13,16)(H,14,17);(H,6,7).
What are the key properties of N-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethyl]butanamide;2,2,2-trifluoroacetic acid?
N-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethyl]butanamide;2,2,2-trifluoroacetic acid has a molecular weight of 381.31 g/mol, XLogP of -0.42, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethyl]butanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175868831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).