4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]butanamide

C17H17BrF3N3O4 — CID 108934852

IUPAC4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]butanamide
SMILESO=C(CCCN1C(=O)c2ccc(Br)cc2C1=O)NCCCNC(=O)C(F)(F)F
InChIInChI=1S/C17H17BrF3N3O4/c18-10-4-5-11-12(9-10)15(27)24(14(11)26)8-1-3-13(25)22-6-2-7-23-16(28)17(19,20)21/h4-5,9H,1-3,6-8H2,(H,22,25)(H,23,28)
InChIKeyHVFWHEBKZIOHJO-UHFFFAOYSA-N
MW464.24 g/mol
LogP2.01
Rot. Bonds8

About 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]butanamide

4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]butanamide (PubChem CID 108934852) has the molecular formula C17H17BrF3N3O4 and a molecular weight of 464.24 g/mol. Its IUPAC name is 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]butanamide.

Molecular Properties

Compound Name4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]butanamide
PubChem CID108934852
Molecular FormulaC17H17BrF3N3O4
Molecular Weight464.24 g/mol
Exact Mass463.04
IUPAC Name4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]butanamide
SMILESO=C(CCCN1C(=O)c2ccc(Br)cc2C1=O)NCCCNC(=O)C(F)(F)F
InChIInChI=1S/C17H17BrF3N3O4/c18-10-4-5-11-12(9-10)15(27)24(14(11)26)8-1-3-13(25)22-6-2-7-23-16(28)17(19,20)21/h4-5,9H,1-3,6-8H2,(H,22,25)(H,23,28)
InChIKeyHVFWHEBKZIOHJO-UHFFFAOYSA-N
XLogP2.01
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.24
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[3-(methylamino)propyl]butanamide
CID 119434052
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]butanamide
CID 108933151
tert-butyl N-[3-[3-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]propylamino]-3-oxopropyl]carbamate
CID 108921633
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(3-butoxypropyl)butanamide
CID 27682905
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[2-(ethylamino)ethyl]butanamide
CID 119509332
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2-piperidin-1-ylethyl)butanamide
CID 55723940
tert-butyl N-[3-[2-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]ethylamino]-3-oxopropyl]carbamate
CID 108919110
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[2-[di(propan-2-yl)amino]ethyl]butanamide
CID 39467985
tert-butyl N-[2-[2-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]ethylamino]-2-oxoethyl]carbamate
CID 108916233
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2-thiophen-2-ylethyl)butanamide
CID 27770336
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[2-[4-(difluoromethoxy)phenyl]ethyl]butanamide
CID 55385257
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-methoxybutanamide
CID 33101260

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]butanamide?
The IUPAC name of 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]butanamide (CID 108934852) is 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]butanamide.
What is the SMILES notation for 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]butanamide?
The canonical SMILES for 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]butanamide is O=C(CCCN1C(=O)c2ccc(Br)cc2C1=O)NCCCNC(=O)C(F)(F)F.
What is the InChIKey of 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]butanamide?
The InChIKey is HVFWHEBKZIOHJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrF3N3O4/c18-10-4-5-11-12(9-10)15(27)24(14(11)26)8-1-3-13(25)22-6-2-7-23-16(28)17(19,20)21/h4-5,9H,1-3,6-8H2,(H,22,25)(H,23,28).
What are the key properties of 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]butanamide?
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]butanamide has a molecular weight of 464.24 g/mol, XLogP of 2.01, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]butanamide is sourced from PubChem (CID 108934852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).