4-(1,3-dioxoisoindol-2-yl)-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)butanamide

C19H21F3N2O4 — CID 90554824

IUPAC4-(1,3-dioxoisoindol-2-yl)-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)butanamide
SMILESO=C1c2ccccc2C(=O)N1CCCC(=O)N(CC(F)(F)F)C1CCOCC1
InChIInChI=1S/C19H21F3N2O4/c20-19(21,22)12-24(13-7-10-28-11-8-13)16(25)6-3-9-23-17(26)14-4-1-2-5-15(14)18(23)27/h1-2,4-5,13H,3,6-12H2
InChIKeyVZTOIEYMIMRRIY-UHFFFAOYSA-N
MW398.38 g/mol
LogP2.63
Rot. Bonds6

About 4-(1,3-dioxoisoindol-2-yl)-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)butanamide

4-(1,3-dioxoisoindol-2-yl)-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)butanamide (PubChem CID 90554824) has the molecular formula C19H21F3N2O4 and a molecular weight of 398.38 g/mol. Its IUPAC name is 4-(1,3-dioxoisoindol-2-yl)-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)butanamide.

Molecular Properties

Compound Name4-(1,3-dioxoisoindol-2-yl)-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)butanamide
PubChem CID90554824
Molecular FormulaC19H21F3N2O4
Molecular Weight398.38 g/mol
Exact Mass398.15
IUPAC Name4-(1,3-dioxoisoindol-2-yl)-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)butanamide
SMILESO=C1c2ccccc2C(=O)N1CCCC(=O)N(CC(F)(F)F)C1CCOCC1
InChIInChI=1S/C19H21F3N2O4/c20-19(21,22)12-24(13-7-10-28-11-8-13)16(25)6-3-9-23-17(26)14-4-1-2-5-15(14)18(23)27/h1-2,4-5,13H,3,6-12H2
InChIKeyVZTOIEYMIMRRIY-UHFFFAOYSA-N
XLogP2.63
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.38
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-cyclopropyl-4-(1,3-dioxoisoindol-2-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide
CID 46588656
2-(1-methylindol-3-yl)-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 90554659
N-(oxan-4-yl)-2-(2-oxo-1,3-benzoxazol-3-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 71796129
2-fluoro-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)benzamide
CID 90554720
N-(cyclopentylmethyl)-4-(1,3-dioxoisoindol-2-yl)-N-methylbutanamide
CID 86868528
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
N-cyclohexyl-4-(1,3-dioxoisoindol-2-yl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]butanamide
CID 6625539
2-(6-morpholin-4-yl-6-oxohexyl)isoindole-1,3-dione
CID 3620620
4-(1,3-dioxoisoindol-2-yl)-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]butanamide
CID 90622248
N-cyclohexyl-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-ethylbutanamide
CID 18156103
1-[4-(1,3-dioxoisoindol-2-yl)butanoyl]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
CID 37364092
2-(3-methylphenyl)-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 71796110

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxoisoindol-2-yl)-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)butanamide?
The IUPAC name of 4-(1,3-dioxoisoindol-2-yl)-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)butanamide (CID 90554824) is 4-(1,3-dioxoisoindol-2-yl)-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)butanamide.
What is the SMILES notation for 4-(1,3-dioxoisoindol-2-yl)-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)butanamide?
The canonical SMILES for 4-(1,3-dioxoisoindol-2-yl)-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)butanamide is O=C1c2ccccc2C(=O)N1CCCC(=O)N(CC(F)(F)F)C1CCOCC1.
What is the InChIKey of 4-(1,3-dioxoisoindol-2-yl)-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)butanamide?
The InChIKey is VZTOIEYMIMRRIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N2O4/c20-19(21,22)12-24(13-7-10-28-11-8-13)16(25)6-3-9-23-17(26)14-4-1-2-5-15(14)18(23)27/h1-2,4-5,13H,3,6-12H2.
What are the key properties of 4-(1,3-dioxoisoindol-2-yl)-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)butanamide?
4-(1,3-dioxoisoindol-2-yl)-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)butanamide has a molecular weight of 398.38 g/mol, XLogP of 2.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxoisoindol-2-yl)-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)butanamide is sourced from PubChem (CID 90554824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).