4-(1,3-dioxoisoindol-2-yl)-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]butanamide

C21H19F3N2O4 — CID 46413663

IUPAC4-(1,3-dioxoisoindol-2-yl)-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]butanamide
SMILESCC(NC(=O)CCCN1C(=O)c2ccccc2C1=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H19F3N2O4/c1-13(14-8-10-15(11-9-14)30-21(22,23)24)25-18(27)7-4-12-26-19(28)16-5-2-3-6-17(16)20(26)29/h2-3,5-6,8-11,13H,4,7,12H2,1H3,(H,25,27)
InChIKeyTUAXGBSZUIIGSQ-UHFFFAOYSA-N
MW420.39 g/mol
LogP3.84
Rot. Bonds7

About 4-(1,3-dioxoisoindol-2-yl)-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]butanamide

4-(1,3-dioxoisoindol-2-yl)-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]butanamide (PubChem CID 46413663) has the molecular formula C21H19F3N2O4 and a molecular weight of 420.39 g/mol. Its IUPAC name is 4-(1,3-dioxoisoindol-2-yl)-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]butanamide.

Molecular Properties

Compound Name4-(1,3-dioxoisoindol-2-yl)-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]butanamide
PubChem CID46413663
Molecular FormulaC21H19F3N2O4
Molecular Weight420.39 g/mol
Exact Mass420.13
IUPAC Name4-(1,3-dioxoisoindol-2-yl)-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]butanamide
SMILESCC(NC(=O)CCCN1C(=O)c2ccccc2C1=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H19F3N2O4/c1-13(14-8-10-15(11-9-14)30-21(22,23)24)25-18(27)7-4-12-26-19(28)16-5-2-3-6-17(16)20(26)29/h2-3,5-6,8-11,13H,4,7,12H2,1H3,(H,25,27)
InChIKeyTUAXGBSZUIIGSQ-UHFFFAOYSA-N
XLogP3.84
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.39
LogP ≤ 53.84
H-Bond Donors ≤ 51
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-[(1S)-1-(4-fluorophenyl)ethyl]butanamide
CID 41014156
3-(1,3-dioxoisoindol-2-yl)-N-[(1R)-1-(4-methoxyphenyl)ethyl]propanamide
CID 100772662
4-(1,3-dioxoisoindol-2-yl)-N-[1-(4-methoxyphenyl)-2-methylpropyl]butanamide
CID 18200491
3-(1,3-dioxoisoindol-2-yl)-N-[(1S)-1-(4-phenylphenyl)ethyl]propanamide
CID 27782319
3-(1,3-dioxoisoindol-2-yl)-N-[1-(4-phenylphenyl)ethyl]propanamide
CID 42896543
N-[1-(4-chlorophenyl)ethyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide
CID 112761373
N-[(1S)-1-(2-bromophenyl)ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 8759838
2-chloro-N-[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide
CID 95241388
3-(1,3-dioxoisoindol-2-yl)-N-[1-[4-(propanoylamino)phenyl]ethyl]propanamide
CID 55657850
3-(1,2,4-triazol-1-yl)-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]propanamide
CID 51078073
7-(1,3-dioxoisoindol-2-yl)-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]heptanamide
CID 40786470
4-(1,3-dioxoisoindol-2-yl)-N-[(1R)-1-phenylpropyl]butanamide
CID 92685405

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxoisoindol-2-yl)-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]butanamide?
The IUPAC name of 4-(1,3-dioxoisoindol-2-yl)-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]butanamide (CID 46413663) is 4-(1,3-dioxoisoindol-2-yl)-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]butanamide.
What is the SMILES notation for 4-(1,3-dioxoisoindol-2-yl)-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]butanamide?
The canonical SMILES for 4-(1,3-dioxoisoindol-2-yl)-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]butanamide is CC(NC(=O)CCCN1C(=O)c2ccccc2C1=O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 4-(1,3-dioxoisoindol-2-yl)-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]butanamide?
The InChIKey is TUAXGBSZUIIGSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O4/c1-13(14-8-10-15(11-9-14)30-21(22,23)24)25-18(27)7-4-12-26-19(28)16-5-2-3-6-17(16)20(26)29/h2-3,5-6,8-11,13H,4,7,12H2,1H3,(H,25,27).
What are the key properties of 4-(1,3-dioxoisoindol-2-yl)-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]butanamide?
4-(1,3-dioxoisoindol-2-yl)-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]butanamide has a molecular weight of 420.39 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxoisoindol-2-yl)-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]butanamide is sourced from PubChem (CID 46413663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).