N,N-dimethyl-2-[(4-nitro-1,3-dioxoisoindol-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetamide

C15H15F3N4O5 — CID 55861593

IUPACN,N-dimethyl-2-[(4-nitro-1,3-dioxoisoindol-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetamide
SMILESCN(C)C(=O)CN(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)CC(F)(F)F
InChIInChI=1S/C15H15F3N4O5/c1-19(2)11(23)6-20(7-15(16,17)18)8-21-13(24)9-4-3-5-10(22(26)27)12(9)14(21)25/h3-5H,6-8H2,1-2H3
InChIKeyVMJBTSRCUIZWCA-UHFFFAOYSA-N
MW388.30 g/mol
LogP1.10
Rot. Bonds6

About N,N-dimethyl-2-[(4-nitro-1,3-dioxoisoindol-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetamide

N,N-dimethyl-2-[(4-nitro-1,3-dioxoisoindol-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetamide (PubChem CID 55861593) has the molecular formula C15H15F3N4O5 and a molecular weight of 388.30 g/mol. Its IUPAC name is N,N-dimethyl-2-[(4-nitro-1,3-dioxoisoindol-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[(4-nitro-1,3-dioxoisoindol-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetamide
PubChem CID55861593
Molecular FormulaC15H15F3N4O5
Molecular Weight388.30 g/mol
Exact Mass388.10
IUPAC NameN,N-dimethyl-2-[(4-nitro-1,3-dioxoisoindol-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetamide
SMILESCN(C)C(=O)CN(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)CC(F)(F)F
InChIInChI=1S/C15H15F3N4O5/c1-19(2)11(23)6-20(7-15(16,17)18)8-21-13(24)9-4-3-5-10(22(26)27)12(9)14(21)25/h3-5H,6-8H2,1-2H3
InChIKeyVMJBTSRCUIZWCA-UHFFFAOYSA-N
XLogP1.10
TPSA104.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.30
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze N,N-dimethyl-2-[(4-nitro-1,3-dioxoisoindol-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(1R)-1-cyclopropylethyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 7233500
4-nitro-2-[4-(4-nitro-1,3-dioxoisoindol-2-yl)butyl]isoindole-1,3-dione
CID 3100255
N-[2-(dimethylamino)ethyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 110839141
2-(2,3-dimethylbut-2-enyl)-4-nitroisoindole-1,3-dione
CID 122210343
N-acetyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 130441943
4-(4-nitro-1,3-dioxoisoindol-2-yl)butanoic acid
CID 765472
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 2488540
N-[2-(dimethylamino)ethyl]-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 110839140
2-tert-butyl-4-nitroisoindole-1,3-dione
CID 5220044
N-butyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2704808
N-methyl-4-(4-nitro-1,3-dioxoisoindol-2-yl)butanamide
CID 3661576
2-(2,3-dihydroxypropyl)-4-nitroisoindole-1,3-dione
CID 78912076

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[(4-nitro-1,3-dioxoisoindol-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetamide?
The IUPAC name of N,N-dimethyl-2-[(4-nitro-1,3-dioxoisoindol-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetamide (CID 55861593) is N,N-dimethyl-2-[(4-nitro-1,3-dioxoisoindol-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetamide.
What is the SMILES notation for N,N-dimethyl-2-[(4-nitro-1,3-dioxoisoindol-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetamide?
The canonical SMILES for N,N-dimethyl-2-[(4-nitro-1,3-dioxoisoindol-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetamide is CN(C)C(=O)CN(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)CC(F)(F)F.
What is the InChIKey of N,N-dimethyl-2-[(4-nitro-1,3-dioxoisoindol-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetamide?
The InChIKey is VMJBTSRCUIZWCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N4O5/c1-19(2)11(23)6-20(7-15(16,17)18)8-21-13(24)9-4-3-5-10(22(26)27)12(9)14(21)25/h3-5H,6-8H2,1-2H3.
What are the key properties of N,N-dimethyl-2-[(4-nitro-1,3-dioxoisoindol-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetamide?
N,N-dimethyl-2-[(4-nitro-1,3-dioxoisoindol-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetamide has a molecular weight of 388.30 g/mol, XLogP of 1.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[(4-nitro-1,3-dioxoisoindol-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetamide is sourced from PubChem (CID 55861593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).