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

C14H20F3N3O5 — CID 45039676

IUPAC6-amino-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]hexanamide;2,2,2-trifluoroacetic acid
SMILESNCCCCCC(=O)NCCN1C(=O)C=CC1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C12H19N3O3.C2HF3O2/c13-7-3-1-2-4-10(16)14-8-9-15-11(17)5-6-12(15)18;3-2(4,5)1(6)7/h5-6H,1-4,7-9,13H2,(H,14,16);(H,6,7)
InChIKeySYSUAOFMLMQGSB-UHFFFAOYSA-N
MW367.32 g/mol
LogP0.18
Rot. Bonds8

About 6-amino-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]hexanamide;2,2,2-trifluoroacetic acid

6-amino-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]hexanamide;2,2,2-trifluoroacetic acid (PubChem CID 45039676) has the molecular formula C14H20F3N3O5 and a molecular weight of 367.32 g/mol. Its IUPAC name is 6-amino-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]hexanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-amino-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]hexanamide;2,2,2-trifluoroacetic acid
PubChem CID45039676
Molecular FormulaC14H20F3N3O5
Molecular Weight367.32 g/mol
Exact Mass367.14
IUPAC Name6-amino-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]hexanamide;2,2,2-trifluoroacetic acid
SMILESNCCCCCC(=O)NCCN1C(=O)C=CC1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C12H19N3O3.C2HF3O2/c13-7-3-1-2-4-10(16)14-8-9-15-11(17)5-6-12(15)18;3-2(4,5)1(6)7/h5-6H,1-4,7-9,13H2,(H,14,16);(H,6,7)
InChIKeySYSUAOFMLMQGSB-UHFFFAOYSA-N
XLogP0.18
TPSA129.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.32
LogP ≤ 50.18
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

6-Maleimidohexanehydrazide Trifluoroacetate
CID 23509306
1-(6-aminohexyl)-2,5-dihydro-1H-pyrrole-2,5-dione; trifluoroacetic acid
CID 57383514
Maleimide-(CH2)5-CONH-CH2CH2NH2
CID 85794122
1-(5-Aminopentyl)-1H-pyrrole-2,5-dione 2,2,2-Trifluoroacetate
CID 23289134
6-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-N'-methylhexanehydrazide trifluoroacetate
CID 70980470
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
6-(2,5-Dioxopyrrol-1-yl)hexylazanium;2,2,2-trifluoroacetate
CID 90458593
6-(2,5-dioxopyrrol-1-yl)-N-methyl-N-[2-(methylamino)ethyl]hexanamide;2,2,2-trifluoroacetic acid
CID 117889789
3-[2-(2,5-Dioxopyrrol-1-yl)ethylamino]propanamide;2,2,2-trifluoroacetic acid
CID 124091436

Frequently Asked Questions

What is the IUPAC name of 6-amino-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]hexanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-amino-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]hexanamide;2,2,2-trifluoroacetic acid (CID 45039676) is 6-amino-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]hexanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-amino-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]hexanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-amino-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]hexanamide;2,2,2-trifluoroacetic acid is NCCCCCC(=O)NCCN1C(=O)C=CC1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 6-amino-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]hexanamide;2,2,2-trifluoroacetic acid?
The InChIKey is SYSUAOFMLMQGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3.C2HF3O2/c13-7-3-1-2-4-10(16)14-8-9-15-11(17)5-6-12(15)18;3-2(4,5)1(6)7/h5-6H,1-4,7-9,13H2,(H,14,16);(H,6,7).
What are the key properties of 6-amino-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]hexanamide;2,2,2-trifluoroacetic acid?
6-amino-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]hexanamide;2,2,2-trifluoroacetic acid has a molecular weight of 367.32 g/mol, XLogP of 0.18, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]hexanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 45039676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).