1-(4-oxo-4-piperazin-1-ylbutyl)pyrrole-2,5-dione;2,2,2-trifluoroacetic acid

C14H18F3N3O5 — CID 70981275

IUPAC1-(4-oxo-4-piperazin-1-ylbutyl)pyrrole-2,5-dione;2,2,2-trifluoroacetic acid
SMILESO=C(CCCN1C(=O)C=CC1=O)N1CCNCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H17N3O3.C2HF3O2/c16-10(14-8-5-13-6-9-14)2-1-7-15-11(17)3-4-12(15)18;3-2(4,5)1(6)7/h3-4,13H,1-2,5-9H2;(H,6,7)
InChIKeyFTLVDYCTMWKWRX-UHFFFAOYSA-N
MW365.31 g/mol
LogP-0.24
Rot. Bonds4

About 1-(4-oxo-4-piperazin-1-ylbutyl)pyrrole-2,5-dione;2,2,2-trifluoroacetic acid

1-(4-oxo-4-piperazin-1-ylbutyl)pyrrole-2,5-dione;2,2,2-trifluoroacetic acid (PubChem CID 70981275) has the molecular formula C14H18F3N3O5 and a molecular weight of 365.31 g/mol. Its IUPAC name is 1-(4-oxo-4-piperazin-1-ylbutyl)pyrrole-2,5-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(4-oxo-4-piperazin-1-ylbutyl)pyrrole-2,5-dione;2,2,2-trifluoroacetic acid
PubChem CID70981275
Molecular FormulaC14H18F3N3O5
Molecular Weight365.31 g/mol
Exact Mass365.12
IUPAC Name1-(4-oxo-4-piperazin-1-ylbutyl)pyrrole-2,5-dione;2,2,2-trifluoroacetic acid
SMILESO=C(CCCN1C(=O)C=CC1=O)N1CCNCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H17N3O3.C2HF3O2/c16-10(14-8-5-13-6-9-14)2-1-7-15-11(17)3-4-12(15)18;3-2(4,5)1(6)7/h3-4,13H,1-2,5-9H2;(H,6,7)
InChIKeyFTLVDYCTMWKWRX-UHFFFAOYSA-N
XLogP-0.24
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.31
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

n-(2-aminoethyl)maleimide, trifluoroacetate salt
CID 16212752
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
[2,5-Dioxo-1-(4-oxo-4-piperazin-1-ylbutyl)pyrrol-1-ium-1-yl] 2,2,2-trifluoroacetate
CID 89157282
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
3-[2-(2,5-Dioxopyrrol-1-yl)ethylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 124091573
1-(2-(Piperazin-1-yl)ethyl)-1H-pyrrole-2,5-dione 2,2,2-trifluoroacetate
CID 155290039
1-(4-Aminobutyl)-1H-pyrrole-2,5-dione 2,2,2-trifluoroacetate
CID 155487102
2-amino-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]acetamide;2,2,2-trifluoroacetic acid
CID 156064194
N-[2-[[2-[4-[2-((2,3,5,6-13C4,1,4-15N2)1,4-diazinan-1-yl)-2-oxoacetyl]piperazin-1-yl]-2-oxo(1,2-13C2)ethyl]amino]-2-oxo(1,2-13C2)ethyl]-4-(2,5-dioxopyrrol-1-yl)butan(15N)amide;2,2,2-trifluoroacetic acid
CID 159713472

Frequently Asked Questions

What is the IUPAC name of 1-(4-oxo-4-piperazin-1-ylbutyl)pyrrole-2,5-dione;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(4-oxo-4-piperazin-1-ylbutyl)pyrrole-2,5-dione;2,2,2-trifluoroacetic acid (CID 70981275) is 1-(4-oxo-4-piperazin-1-ylbutyl)pyrrole-2,5-dione;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(4-oxo-4-piperazin-1-ylbutyl)pyrrole-2,5-dione;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(4-oxo-4-piperazin-1-ylbutyl)pyrrole-2,5-dione;2,2,2-trifluoroacetic acid is O=C(CCCN1C(=O)C=CC1=O)N1CCNCC1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(4-oxo-4-piperazin-1-ylbutyl)pyrrole-2,5-dione;2,2,2-trifluoroacetic acid?
The InChIKey is FTLVDYCTMWKWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3.C2HF3O2/c16-10(14-8-5-13-6-9-14)2-1-7-15-11(17)3-4-12(15)18;3-2(4,5)1(6)7/h3-4,13H,1-2,5-9H2;(H,6,7).
What are the key properties of 1-(4-oxo-4-piperazin-1-ylbutyl)pyrrole-2,5-dione;2,2,2-trifluoroacetic acid?
1-(4-oxo-4-piperazin-1-ylbutyl)pyrrole-2,5-dione;2,2,2-trifluoroacetic acid has a molecular weight of 365.31 g/mol, XLogP of -0.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-oxo-4-piperazin-1-ylbutyl)pyrrole-2,5-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70981275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).