1,3-dioxo-2-(oxolan-2-ylmethyl)-N-[4-(trifluoromethyl)phenyl]isoindole-5-carboxamide

C21H17F3N2O4 — CID 3132051

IUPAC1,3-dioxo-2-(oxolan-2-ylmethyl)-N-[4-(trifluoromethyl)phenyl]isoindole-5-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)c1ccc2c(c1)C(=O)N(CC1CCCO1)C2=O
InChIInChI=1S/C21H17F3N2O4/c22-21(23,24)13-4-6-14(7-5-13)25-18(27)12-3-8-16-17(10-12)20(29)26(19(16)28)11-15-2-1-9-30-15/h3-8,10,15H,1-2,9,11H2,(H,25,27)
InChIKeyTXBRINCVVPQLTF-UHFFFAOYSA-N
MW418.37 g/mol
LogP3.73
Rot. Bonds4

About 1,3-dioxo-2-(oxolan-2-ylmethyl)-N-[4-(trifluoromethyl)phenyl]isoindole-5-carboxamide

1,3-dioxo-2-(oxolan-2-ylmethyl)-N-[4-(trifluoromethyl)phenyl]isoindole-5-carboxamide (PubChem CID 3132051) has the molecular formula C21H17F3N2O4 and a molecular weight of 418.37 g/mol. Its IUPAC name is 1,3-dioxo-2-(oxolan-2-ylmethyl)-N-[4-(trifluoromethyl)phenyl]isoindole-5-carboxamide.

Molecular Properties

Compound Name1,3-dioxo-2-(oxolan-2-ylmethyl)-N-[4-(trifluoromethyl)phenyl]isoindole-5-carboxamide
PubChem CID3132051
Molecular FormulaC21H17F3N2O4
Molecular Weight418.37 g/mol
Exact Mass418.11
IUPAC Name1,3-dioxo-2-(oxolan-2-ylmethyl)-N-[4-(trifluoromethyl)phenyl]isoindole-5-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)c1ccc2c(c1)C(=O)N(CC1CCCO1)C2=O
InChIInChI=1S/C21H17F3N2O4/c22-21(23,24)13-4-6-14(7-5-13)25-18(27)12-3-8-16-17(10-12)20(29)26(19(16)28)11-15-2-1-9-30-15/h3-8,10,15H,1-2,9,11H2,(H,25,27)
InChIKeyTXBRINCVVPQLTF-UHFFFAOYSA-N
XLogP3.73
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.37
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dioxo-2-(oxolan-2-ylmethyl)-N-[4-(trifluoromethyl)phenyl]isoindole-5-carboxamide?
The IUPAC name of 1,3-dioxo-2-(oxolan-2-ylmethyl)-N-[4-(trifluoromethyl)phenyl]isoindole-5-carboxamide (CID 3132051) is 1,3-dioxo-2-(oxolan-2-ylmethyl)-N-[4-(trifluoromethyl)phenyl]isoindole-5-carboxamide.
What is the SMILES notation for 1,3-dioxo-2-(oxolan-2-ylmethyl)-N-[4-(trifluoromethyl)phenyl]isoindole-5-carboxamide?
The canonical SMILES for 1,3-dioxo-2-(oxolan-2-ylmethyl)-N-[4-(trifluoromethyl)phenyl]isoindole-5-carboxamide is O=C(Nc1ccc(C(F)(F)F)cc1)c1ccc2c(c1)C(=O)N(CC1CCCO1)C2=O.
What is the InChIKey of 1,3-dioxo-2-(oxolan-2-ylmethyl)-N-[4-(trifluoromethyl)phenyl]isoindole-5-carboxamide?
The InChIKey is TXBRINCVVPQLTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N2O4/c22-21(23,24)13-4-6-14(7-5-13)25-18(27)12-3-8-16-17(10-12)20(29)26(19(16)28)11-15-2-1-9-30-15/h3-8,10,15H,1-2,9,11H2,(H,25,27).
What are the key properties of 1,3-dioxo-2-(oxolan-2-ylmethyl)-N-[4-(trifluoromethyl)phenyl]isoindole-5-carboxamide?
1,3-dioxo-2-(oxolan-2-ylmethyl)-N-[4-(trifluoromethyl)phenyl]isoindole-5-carboxamide has a molecular weight of 418.37 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxo-2-(oxolan-2-ylmethyl)-N-[4-(trifluoromethyl)phenyl]isoindole-5-carboxamide is sourced from PubChem (CID 3132051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).