N-(2,2-dimethylpropyl)-2-(furan-2-ylmethyl)-1,3-dioxo-N-(2,2,2-trifluoroethyl)isoindole-5-carboxamide

C21H21F3N2O4 — CID 56531073

IUPACN-(2,2-dimethylpropyl)-2-(furan-2-ylmethyl)-1,3-dioxo-N-(2,2,2-trifluoroethyl)isoindole-5-carboxamide
SMILESCC(C)(C)CN(CC(F)(F)F)C(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O
InChIInChI=1S/C21H21F3N2O4/c1-20(2,3)11-25(12-21(22,23)24)17(27)13-6-7-15-16(9-13)19(29)26(18(15)28)10-14-5-4-8-30-14/h4-9H,10-12H2,1-3H3
InChIKeyJSRFJXHECQXKDU-UHFFFAOYSA-N
MW422.40 g/mol
LogP4.13
Rot. Bonds5

About N-(2,2-dimethylpropyl)-2-(furan-2-ylmethyl)-1,3-dioxo-N-(2,2,2-trifluoroethyl)isoindole-5-carboxamide

N-(2,2-dimethylpropyl)-2-(furan-2-ylmethyl)-1,3-dioxo-N-(2,2,2-trifluoroethyl)isoindole-5-carboxamide (PubChem CID 56531073) has the molecular formula C21H21F3N2O4 and a molecular weight of 422.40 g/mol. Its IUPAC name is N-(2,2-dimethylpropyl)-2-(furan-2-ylmethyl)-1,3-dioxo-N-(2,2,2-trifluoroethyl)isoindole-5-carboxamide.

Molecular Properties

Compound NameN-(2,2-dimethylpropyl)-2-(furan-2-ylmethyl)-1,3-dioxo-N-(2,2,2-trifluoroethyl)isoindole-5-carboxamide
PubChem CID56531073
Molecular FormulaC21H21F3N2O4
Molecular Weight422.40 g/mol
Exact Mass422.15
IUPAC NameN-(2,2-dimethylpropyl)-2-(furan-2-ylmethyl)-1,3-dioxo-N-(2,2,2-trifluoroethyl)isoindole-5-carboxamide
SMILESCC(C)(C)CN(CC(F)(F)F)C(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O
InChIInChI=1S/C21H21F3N2O4/c1-20(2,3)11-25(12-21(22,23)24)17(27)13-6-7-15-16(9-13)19(29)26(18(15)28)10-14-5-4-8-30-14/h4-9H,10-12H2,1-3H3
InChIKeyJSRFJXHECQXKDU-UHFFFAOYSA-N
XLogP4.13
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.40
LogP ≤ 54.13
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

2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 887709
N-tert-butyl-2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxamide
CID 839536
N-[1-(4-fluorophenyl)ethyl]-2-(furan-2-ylmethyl)-N-methyl-1,3-dioxoisoindole-5-carboxamide
CID 46647679
N-[(4-chlorophenyl)methyl]-2-(furan-2-ylmethyl)-N-methyl-1,3-dioxoisoindole-5-carboxamide
CID 31987257
[2-(diethylamino)-2-oxoethyl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
CID 2490668
methyl 4-[2-[[2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carbonyl]amino]ethyl]benzoate
CID 55513783
N-(3,4-difluorophenyl)-2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxamide
CID 26364452
2-(furan-2-ylmethyl)-1,3-dioxo-N-(thiophen-2-ylmethyl)isoindole-5-carboxamide
CID 31302519
2-(furan-2-ylmethyl)-1,3-dioxo-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]isoindole-5-carboxamide
CID 51578753
N-(2,5-dimethylphenyl)-2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxamide
CID 26909352
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(furan-2-ylmethyl)-N-methyl-1,3-dioxoisoindole-5-carboxamide
CID 42905011
(2-ethoxy-2-oxoethyl) 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
CID 27041622

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethylpropyl)-2-(furan-2-ylmethyl)-1,3-dioxo-N-(2,2,2-trifluoroethyl)isoindole-5-carboxamide?
The IUPAC name of N-(2,2-dimethylpropyl)-2-(furan-2-ylmethyl)-1,3-dioxo-N-(2,2,2-trifluoroethyl)isoindole-5-carboxamide (CID 56531073) is N-(2,2-dimethylpropyl)-2-(furan-2-ylmethyl)-1,3-dioxo-N-(2,2,2-trifluoroethyl)isoindole-5-carboxamide.
What is the SMILES notation for N-(2,2-dimethylpropyl)-2-(furan-2-ylmethyl)-1,3-dioxo-N-(2,2,2-trifluoroethyl)isoindole-5-carboxamide?
The canonical SMILES for N-(2,2-dimethylpropyl)-2-(furan-2-ylmethyl)-1,3-dioxo-N-(2,2,2-trifluoroethyl)isoindole-5-carboxamide is CC(C)(C)CN(CC(F)(F)F)C(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O.
What is the InChIKey of N-(2,2-dimethylpropyl)-2-(furan-2-ylmethyl)-1,3-dioxo-N-(2,2,2-trifluoroethyl)isoindole-5-carboxamide?
The InChIKey is JSRFJXHECQXKDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O4/c1-20(2,3)11-25(12-21(22,23)24)17(27)13-6-7-15-16(9-13)19(29)26(18(15)28)10-14-5-4-8-30-14/h4-9H,10-12H2,1-3H3.
What are the key properties of N-(2,2-dimethylpropyl)-2-(furan-2-ylmethyl)-1,3-dioxo-N-(2,2,2-trifluoroethyl)isoindole-5-carboxamide?
N-(2,2-dimethylpropyl)-2-(furan-2-ylmethyl)-1,3-dioxo-N-(2,2,2-trifluoroethyl)isoindole-5-carboxamide has a molecular weight of 422.40 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethylpropyl)-2-(furan-2-ylmethyl)-1,3-dioxo-N-(2,2,2-trifluoroethyl)isoindole-5-carboxamide is sourced from PubChem (CID 56531073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).