2-[2-(1,3-dioxoisoindol-2-yl)ethyl-methylamino]-N-(2,2,2-trifluoroethylcarbamoyl)propanamide

C17H19F3N4O4 — CID 146083828

IUPAC2-[2-(1,3-dioxoisoindol-2-yl)ethyl-methylamino]-N-(2,2,2-trifluoroethylcarbamoyl)propanamide
SMILESCC(C(=O)NC(=O)NCC(F)(F)F)N(C)CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H19F3N4O4/c1-10(13(25)22-16(28)21-9-17(18,19)20)23(2)7-8-24-14(26)11-5-3-4-6-12(11)15(24)27/h3-6,10H,7-9H2,1-2H3,(H2,21,22,25,28)
InChIKeyNUQQXXICQIRVJJ-UHFFFAOYSA-N
MW400.36 g/mol
LogP0.99
Rot. Bonds6

About 2-[2-(1,3-dioxoisoindol-2-yl)ethyl-methylamino]-N-(2,2,2-trifluoroethylcarbamoyl)propanamide

2-[2-(1,3-dioxoisoindol-2-yl)ethyl-methylamino]-N-(2,2,2-trifluoroethylcarbamoyl)propanamide (PubChem CID 146083828) has the molecular formula C17H19F3N4O4 and a molecular weight of 400.36 g/mol. Its IUPAC name is 2-[2-(1,3-dioxoisoindol-2-yl)ethyl-methylamino]-N-(2,2,2-trifluoroethylcarbamoyl)propanamide.

Molecular Properties

Compound Name2-[2-(1,3-dioxoisoindol-2-yl)ethyl-methylamino]-N-(2,2,2-trifluoroethylcarbamoyl)propanamide
PubChem CID146083828
Molecular FormulaC17H19F3N4O4
Molecular Weight400.36 g/mol
Exact Mass400.14
IUPAC Name2-[2-(1,3-dioxoisoindol-2-yl)ethyl-methylamino]-N-(2,2,2-trifluoroethylcarbamoyl)propanamide
SMILESCC(C(=O)NC(=O)NCC(F)(F)F)N(C)CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H19F3N4O4/c1-10(13(25)22-16(28)21-9-17(18,19)20)23(2)7-8-24-14(26)11-5-3-4-6-12(11)15(24)27/h3-6,10H,7-9H2,1-2H3,(H2,21,22,25,28)
InChIKeyNUQQXXICQIRVJJ-UHFFFAOYSA-N
XLogP0.99
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.36
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-dioxoisoindol-2-yl)ethyl-methylamino]-N-(2,2,2-trifluoroethylcarbamoyl)propanamide?
The IUPAC name of 2-[2-(1,3-dioxoisoindol-2-yl)ethyl-methylamino]-N-(2,2,2-trifluoroethylcarbamoyl)propanamide (CID 146083828) is 2-[2-(1,3-dioxoisoindol-2-yl)ethyl-methylamino]-N-(2,2,2-trifluoroethylcarbamoyl)propanamide.
What is the SMILES notation for 2-[2-(1,3-dioxoisoindol-2-yl)ethyl-methylamino]-N-(2,2,2-trifluoroethylcarbamoyl)propanamide?
The canonical SMILES for 2-[2-(1,3-dioxoisoindol-2-yl)ethyl-methylamino]-N-(2,2,2-trifluoroethylcarbamoyl)propanamide is CC(C(=O)NC(=O)NCC(F)(F)F)N(C)CCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[2-(1,3-dioxoisoindol-2-yl)ethyl-methylamino]-N-(2,2,2-trifluoroethylcarbamoyl)propanamide?
The InChIKey is NUQQXXICQIRVJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N4O4/c1-10(13(25)22-16(28)21-9-17(18,19)20)23(2)7-8-24-14(26)11-5-3-4-6-12(11)15(24)27/h3-6,10H,7-9H2,1-2H3,(H2,21,22,25,28).
What are the key properties of 2-[2-(1,3-dioxoisoindol-2-yl)ethyl-methylamino]-N-(2,2,2-trifluoroethylcarbamoyl)propanamide?
2-[2-(1,3-dioxoisoindol-2-yl)ethyl-methylamino]-N-(2,2,2-trifluoroethylcarbamoyl)propanamide has a molecular weight of 400.36 g/mol, XLogP of 0.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-dioxoisoindol-2-yl)ethyl-methylamino]-N-(2,2,2-trifluoroethylcarbamoyl)propanamide is sourced from PubChem (CID 146083828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).