4-amino-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butanamide;2,2,2-trifluoroacetic acid

C19H21F3N4O6 — CID 175815332

IUPAC4-amino-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butanamide;2,2,2-trifluoroacetic acid
SMILESNCCCC(=O)Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O.O=C(O)C(F)(F)F
InChIInChI=1S/C17H20N4O4.C2HF3O2/c18-8-2-5-14(22)19-12-4-1-3-10-11(12)9-21(17(10)25)13-6-7-15(23)20-16(13)24;3-2(4,5)1(6)7/h1,3-4,13H,2,5-9,18H2,(H,19,22)(H,20,23,24);(H,6,7)
InChIKeyGOVPCDGSRBUVNM-UHFFFAOYSA-N
MW458.39 g/mol
LogP0.76
Rot. Bonds5

About 4-amino-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butanamide;2,2,2-trifluoroacetic acid

4-amino-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butanamide;2,2,2-trifluoroacetic acid (PubChem CID 175815332) has the molecular formula C19H21F3N4O6 and a molecular weight of 458.39 g/mol. Its IUPAC name is 4-amino-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-amino-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butanamide;2,2,2-trifluoroacetic acid
PubChem CID175815332
Molecular FormulaC19H21F3N4O6
Molecular Weight458.39 g/mol
Exact Mass458.14
IUPAC Name4-amino-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butanamide;2,2,2-trifluoroacetic acid
SMILESNCCCC(=O)Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O.O=C(O)C(F)(F)F
InChIInChI=1S/C17H20N4O4.C2HF3O2/c18-8-2-5-14(22)19-12-4-1-3-10-11(12)9-21(17(10)25)13-6-7-15(23)20-16(13)24;3-2(4,5)1(6)7/h1,3-4,13H,2,5-9,18H2,(H,19,22)(H,20,23,24);(H,6,7)
InChIKeyGOVPCDGSRBUVNM-UHFFFAOYSA-N
XLogP0.76
TPSA158.90 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.39
LogP ≤ 50.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-amino-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]heptanamide;2,2,2-trifluoroacetic acid
CID 121439741
4-amino-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butanamide;hydrochloride
CID 155292281
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hexanamide
CID 134164434
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-6-hydroxyhexanamide
CID 155292313
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-11-oxoundecanamide
CID 126719053
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]undec-10-enamide
CID 73293262
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-hydroxyacetamide
CID 155292309
tert-butyl N-(3-aminopropyl)-N-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-7-oxoheptyl]carbamate
CID 162489649
(5Z,8Z,11Z,14Z,17Z)-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]icosa-5,8,11,14,17-pentaenamide
CID 70945026
3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;carbanide;4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-oxobutanoic acid
CID 164997127
[7-amino-1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-1-oxoheptan-2-yl] 2,2,2-trifluoroacetate
CID 140831853
2-(2-aminoethoxy)-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide;hydrochloride
CID 155292321

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-amino-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butanamide;2,2,2-trifluoroacetic acid (CID 175815332) is 4-amino-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-amino-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-amino-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butanamide;2,2,2-trifluoroacetic acid is NCCCC(=O)Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O.O=C(O)C(F)(F)F.
What is the InChIKey of 4-amino-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butanamide;2,2,2-trifluoroacetic acid?
The InChIKey is GOVPCDGSRBUVNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4.C2HF3O2/c18-8-2-5-14(22)19-12-4-1-3-10-11(12)9-21(17(10)25)13-6-7-15(23)20-16(13)24;3-2(4,5)1(6)7/h1,3-4,13H,2,5-9,18H2,(H,19,22)(H,20,23,24);(H,6,7).
What are the key properties of 4-amino-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butanamide;2,2,2-trifluoroacetic acid?
4-amino-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butanamide;2,2,2-trifluoroacetic acid has a molecular weight of 458.39 g/mol, XLogP of 0.76, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175815332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).