N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid

C17H17F3N2O5 — CID 175739456

IUPACN-[2-(2,5-dioxopyrrol-1-yl)ethyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid
SMILESO=C(CCc1ccccc1)NCCN1C(=O)C=CC1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C15H16N2O3.C2HF3O2/c18-13(7-6-12-4-2-1-3-5-12)16-10-11-17-14(19)8-9-15(17)20;3-2(4,5)1(6)7/h1-5,8-9H,6-7,10-11H2,(H,16,18);(H,6,7)
InChIKeyOEXPFQNXEJDMFN-UHFFFAOYSA-N
MW386.33 g/mol
LogP1.29
Rot. Bonds6

About N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid

N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid (PubChem CID 175739456) has the molecular formula C17H17F3N2O5 and a molecular weight of 386.33 g/mol. Its IUPAC name is N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[2-(2,5-dioxopyrrol-1-yl)ethyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid
PubChem CID175739456
Molecular FormulaC17H17F3N2O5
Molecular Weight386.33 g/mol
Exact Mass386.11
IUPAC NameN-[2-(2,5-dioxopyrrol-1-yl)ethyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid
SMILESO=C(CCc1ccccc1)NCCN1C(=O)C=CC1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C15H16N2O3.C2HF3O2/c18-13(7-6-12-4-2-1-3-5-12)16-10-11-17-14(19)8-9-15(17)20;3-2(4,5)1(6)7/h1-5,8-9H,6-7,10-11H2,(H,16,18);(H,6,7)
InChIKeyOEXPFQNXEJDMFN-UHFFFAOYSA-N
XLogP1.29
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.33
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-3-(4-hydroxy-3-phenyldiazenylphenyl)propanamide
CID 137306185
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N-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide;2,2,2-trifluoroacetic acid
CID 154704767
N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-3-phenylpropanamide
CID 113082146
N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-4-[5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-methyl-5-oxopentan-2-yl]sulfinyl-4-methylpentanamide
CID 159317108
N-[2-(4-benzylpiperazin-1-yl)ethyl]-3-phenylpropanamide
CID 39985544
3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[2-(3-hydrazinyl-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethyl]propanamide;2,2,2-trifluoroacetic acid
CID 154725295
N-[2-(3-phenylpropanoylamino)ethyl]butanamide
CID 108573772
CID 123560915
CID 123560915
3-(2,2-difluoro-12-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]propanamide
CID 131954316
2-aminooxy-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid (CID 175739456) is N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid is O=C(CCc1ccccc1)NCCN1C(=O)C=CC1=O.O=C(O)C(F)(F)F.
What is the InChIKey of N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid?
The InChIKey is OEXPFQNXEJDMFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3.C2HF3O2/c18-13(7-6-12-4-2-1-3-5-12)16-10-11-17-14(19)8-9-15(17)20;3-2(4,5)1(6)7/h1-5,8-9H,6-7,10-11H2,(H,16,18);(H,6,7).
What are the key properties of N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid?
N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid has a molecular weight of 386.33 g/mol, XLogP of 1.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175739456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).