[7-amino-1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-1-oxoheptan-2-yl] 2,2,2-trifluoroacetate

C22H25F3N4O6 — CID 140831853

IUPAC[7-amino-1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-1-oxoheptan-2-yl] 2,2,2-trifluoroacetate
SMILESNCCCCCC(OC(=O)C(F)(F)F)C(=O)Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C22H25F3N4O6/c23-22(24,25)21(34)35-16(7-2-1-3-10-26)19(32)27-14-6-4-5-12-13(14)11-29(20(12)33)15-8-9-17(30)28-18(15)31/h4-6,15-16H,1-3,7-11,26H2,(H,27,32)(H,28,30,31)
InChIKeyANTCRPXANQHMHJ-UHFFFAOYSA-N
MW498.46 g/mol
LogP1.38
Rot. Bonds9

About [7-amino-1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-1-oxoheptan-2-yl] 2,2,2-trifluoroacetate

[7-amino-1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-1-oxoheptan-2-yl] 2,2,2-trifluoroacetate (PubChem CID 140831853) has the molecular formula C22H25F3N4O6 and a molecular weight of 498.46 g/mol. Its IUPAC name is [7-amino-1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-1-oxoheptan-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[7-amino-1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-1-oxoheptan-2-yl] 2,2,2-trifluoroacetate
PubChem CID140831853
Molecular FormulaC22H25F3N4O6
Molecular Weight498.46 g/mol
Exact Mass498.17
IUPAC Name[7-amino-1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-1-oxoheptan-2-yl] 2,2,2-trifluoroacetate
SMILESNCCCCCC(OC(=O)C(F)(F)F)C(=O)Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C22H25F3N4O6/c23-22(24,25)21(34)35-16(7-2-1-3-10-26)19(32)27-14-6-4-5-12-13(14)11-29(20(12)33)15-8-9-17(30)28-18(15)31/h4-6,15-16H,1-3,7-11,26H2,(H,27,32)(H,28,30,31)
InChIKeyANTCRPXANQHMHJ-UHFFFAOYSA-N
XLogP1.38
TPSA147.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.46
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [7-amino-1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-1-oxoheptan-2-yl] 2,2,2-trifluoroacetate with MolForge

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Launch Full Analysis

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;2,2,2-trifluoroacetic acid
CID 175815332
4-amino-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butanamide;hydrochloride
CID 155292281
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
2-(2-aminoethoxy)-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide;hydrochloride
CID 155292321
3-[7-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 131999712
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-hydroxyacetamide
CID 155292309
icosyl N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate
CID 73294184
2-[2-(2-aminoethoxy)ethoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide
CID 121395621
tert-butyl N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate
CID 130441784
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-6-hydroxyhexanamide
CID 155292313
3-[7-[3-(6-aminohexoxy)propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156735812

Frequently Asked Questions

What is the IUPAC name of [7-amino-1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-1-oxoheptan-2-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [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) is [7-amino-1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-1-oxoheptan-2-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [7-amino-1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-1-oxoheptan-2-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [7-amino-1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-1-oxoheptan-2-yl] 2,2,2-trifluoroacetate is NCCCCCC(OC(=O)C(F)(F)F)C(=O)Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of [7-amino-1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-1-oxoheptan-2-yl] 2,2,2-trifluoroacetate?
The InChIKey is ANTCRPXANQHMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N4O6/c23-22(24,25)21(34)35-16(7-2-1-3-10-26)19(32)27-14-6-4-5-12-13(14)11-29(20(12)33)15-8-9-17(30)28-18(15)31/h4-6,15-16H,1-3,7-11,26H2,(H,27,32)(H,28,30,31).
What are the key properties of [7-amino-1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-1-oxoheptan-2-yl] 2,2,2-trifluoroacetate?
[7-amino-1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-1-oxoheptan-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 498.46 g/mol, XLogP of 1.38, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-amino-1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-1-oxoheptan-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 140831853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).