4-(1,3-dioxoisoindol-2-yl)-N-[[2-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]butanamide

C21H18F3N3O4 — CID 108934170

IUPAC4-(1,3-dioxoisoindol-2-yl)-N-[[2-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]butanamide
SMILESO=C(CCCN1C(=O)c2ccccc2C1=O)NCc1ccccc1NC(=O)C(F)(F)F
InChIInChI=1S/C21H18F3N3O4/c22-21(23,24)20(31)26-16-9-4-1-6-13(16)12-25-17(28)10-5-11-27-18(29)14-7-2-3-8-15(14)19(27)30/h1-4,6-9H,5,10-12H2,(H,25,28)(H,26,31)
InChIKeyCSSNGROHUQNQDW-UHFFFAOYSA-N
MW433.39 g/mol
LogP2.88
Rot. Bonds7

About 4-(1,3-dioxoisoindol-2-yl)-N-[[2-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]butanamide

4-(1,3-dioxoisoindol-2-yl)-N-[[2-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]butanamide (PubChem CID 108934170) has the molecular formula C21H18F3N3O4 and a molecular weight of 433.39 g/mol. Its IUPAC name is 4-(1,3-dioxoisoindol-2-yl)-N-[[2-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]butanamide.

Molecular Properties

Compound Name4-(1,3-dioxoisoindol-2-yl)-N-[[2-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]butanamide
PubChem CID108934170
Molecular FormulaC21H18F3N3O4
Molecular Weight433.39 g/mol
Exact Mass433.12
IUPAC Name4-(1,3-dioxoisoindol-2-yl)-N-[[2-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]butanamide
SMILESO=C(CCCN1C(=O)c2ccccc2C1=O)NCc1ccccc1NC(=O)C(F)(F)F
InChIInChI=1S/C21H18F3N3O4/c22-21(23,24)20(31)26-16-9-4-1-6-13(16)12-25-17(28)10-5-11-27-18(29)14-7-2-3-8-15(14)19(27)30/h1-4,6-9H,5,10-12H2,(H,25,28)(H,26,31)
InChIKeyCSSNGROHUQNQDW-UHFFFAOYSA-N
XLogP2.88
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.39
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(1,3-dioxoisoindol-2-yl)-N-[2-[(2,2,2-trifluoroacetyl)amino]phenyl]butanamide
CID 108933494
N-[2-[[(2-cyanoacetyl)amino]methyl]phenyl]-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 108923539
tert-butyl N-[3-[2-[[3-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]anilino]-3-oxopropyl]carbamate
CID 108920858
N-[(2,4-dichlorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 2707328
N-[2-[[[2-(4-bromophenyl)acetyl]amino]methyl]phenyl]-2,2,2-trifluoroacetamide
CID 108934266
3-methyl-N-[[2-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]but-2-enamide
CID 108934336
N-(2-acetamidoethyl)-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 110756142
N-[2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]ethyl]-3,3-dimethylbutanamide
CID 108574012
4-(1,3-dioxoisoindol-2-yl)-N-(pyridin-3-ylmethyl)butanamide
CID 889544
N-[(3-acetamidophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 46477960
N-(2-aminophenyl)-5-(1,3-dioxoisoindol-2-yl)pentanamide
CID 58982081
N-[2-(2-chloropropanoylamino)ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 108574020

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxoisoindol-2-yl)-N-[[2-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]butanamide?
The IUPAC name of 4-(1,3-dioxoisoindol-2-yl)-N-[[2-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]butanamide (CID 108934170) is 4-(1,3-dioxoisoindol-2-yl)-N-[[2-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]butanamide.
What is the SMILES notation for 4-(1,3-dioxoisoindol-2-yl)-N-[[2-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]butanamide?
The canonical SMILES for 4-(1,3-dioxoisoindol-2-yl)-N-[[2-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]butanamide is O=C(CCCN1C(=O)c2ccccc2C1=O)NCc1ccccc1NC(=O)C(F)(F)F.
What is the InChIKey of 4-(1,3-dioxoisoindol-2-yl)-N-[[2-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]butanamide?
The InChIKey is CSSNGROHUQNQDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O4/c22-21(23,24)20(31)26-16-9-4-1-6-13(16)12-25-17(28)10-5-11-27-18(29)14-7-2-3-8-15(14)19(27)30/h1-4,6-9H,5,10-12H2,(H,25,28)(H,26,31).
What are the key properties of 4-(1,3-dioxoisoindol-2-yl)-N-[[2-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]butanamide?
4-(1,3-dioxoisoindol-2-yl)-N-[[2-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]butanamide has a molecular weight of 433.39 g/mol, XLogP of 2.88, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxoisoindol-2-yl)-N-[[2-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]butanamide is sourced from PubChem (CID 108934170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).