2-ethyl-1,3-dioxo-N-[4-(trifluoromethoxy)phenyl]isoindole-5-carboxamide

C18H13F3N2O4 — CID 1287405

IUPAC2-ethyl-1,3-dioxo-N-[4-(trifluoromethoxy)phenyl]isoindole-5-carboxamide
SMILESCCN1C(=O)c2ccc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2C1=O
InChIInChI=1S/C18H13F3N2O4/c1-2-23-16(25)13-8-3-10(9-14(13)17(23)26)15(24)22-11-4-6-12(7-5-11)27-18(19,20)21/h3-9H,2H2,1H3,(H,22,24)
InChIKeyDOJPGFIEQVQYTN-UHFFFAOYSA-N
MW378.31 g/mol
LogP3.45
Rot. Bonds4

About 2-ethyl-1,3-dioxo-N-[4-(trifluoromethoxy)phenyl]isoindole-5-carboxamide

2-ethyl-1,3-dioxo-N-[4-(trifluoromethoxy)phenyl]isoindole-5-carboxamide (PubChem CID 1287405) has the molecular formula C18H13F3N2O4 and a molecular weight of 378.31 g/mol. Its IUPAC name is 2-ethyl-1,3-dioxo-N-[4-(trifluoromethoxy)phenyl]isoindole-5-carboxamide.

Molecular Properties

Compound Name2-ethyl-1,3-dioxo-N-[4-(trifluoromethoxy)phenyl]isoindole-5-carboxamide
PubChem CID1287405
Molecular FormulaC18H13F3N2O4
Molecular Weight378.31 g/mol
Exact Mass378.08
IUPAC Name2-ethyl-1,3-dioxo-N-[4-(trifluoromethoxy)phenyl]isoindole-5-carboxamide
SMILESCCN1C(=O)c2ccc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2C1=O
InChIInChI=1S/C18H13F3N2O4/c1-2-23-16(25)13-8-3-10(9-14(13)17(23)26)15(24)22-11-4-6-12(7-5-11)27-18(19,20)21/h3-9H,2H2,1H3,(H,22,24)
InChIKeyDOJPGFIEQVQYTN-UHFFFAOYSA-N
XLogP3.45
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.31
LogP ≤ 53.45
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 2-ethyl-1,3-dioxo-N-[4-(trifluoromethoxy)phenyl]isoindole-5-carboxamide?
The IUPAC name of 2-ethyl-1,3-dioxo-N-[4-(trifluoromethoxy)phenyl]isoindole-5-carboxamide (CID 1287405) is 2-ethyl-1,3-dioxo-N-[4-(trifluoromethoxy)phenyl]isoindole-5-carboxamide.
What is the SMILES notation for 2-ethyl-1,3-dioxo-N-[4-(trifluoromethoxy)phenyl]isoindole-5-carboxamide?
The canonical SMILES for 2-ethyl-1,3-dioxo-N-[4-(trifluoromethoxy)phenyl]isoindole-5-carboxamide is CCN1C(=O)c2ccc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2C1=O.
What is the InChIKey of 2-ethyl-1,3-dioxo-N-[4-(trifluoromethoxy)phenyl]isoindole-5-carboxamide?
The InChIKey is DOJPGFIEQVQYTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N2O4/c1-2-23-16(25)13-8-3-10(9-14(13)17(23)26)15(24)22-11-4-6-12(7-5-11)27-18(19,20)21/h3-9H,2H2,1H3,(H,22,24).
What are the key properties of 2-ethyl-1,3-dioxo-N-[4-(trifluoromethoxy)phenyl]isoindole-5-carboxamide?
2-ethyl-1,3-dioxo-N-[4-(trifluoromethoxy)phenyl]isoindole-5-carboxamide has a molecular weight of 378.31 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1,3-dioxo-N-[4-(trifluoromethoxy)phenyl]isoindole-5-carboxamide is sourced from PubChem (CID 1287405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).