2,2,2-trifluoro-N-[2-[(2-methoxy-4-pyridinyl)methyl]-3-oxo-1H-isoindole-5-carboximidoyl]acetamide

C18H15F3N4O3 — CID 171928286

IUPAC2,2,2-trifluoro-N-[2-[(2-methoxy-4-pyridinyl)methyl]-3-oxo-1H-isoindole-5-carboximidoyl]acetamide
SMILES[H]/N=C(\NC(=O)C(F)(F)F)c1ccc2c(c1)C(=O)N(Cc1ccnc(OC)c1)C2
InChIInChI=1S/C18H15F3N4O3/c1-28-14-6-10(4-5-23-14)8-25-9-12-3-2-11(7-13(12)16(25)26)15(22)24-17(27)18(19,20)21/h2-7H,8-9H2,1H3,(H2,22,24,27)
InChIKeyKSQBQHXFKJMAAJ-UHFFFAOYSA-N
MW392.34 g/mol
LogP2.25
Rot. Bonds4

About 2,2,2-trifluoro-N-[2-[(2-methoxy-4-pyridinyl)methyl]-3-oxo-1H-isoindole-5-carboximidoyl]acetamide

2,2,2-trifluoro-N-[2-[(2-methoxy-4-pyridinyl)methyl]-3-oxo-1H-isoindole-5-carboximidoyl]acetamide (PubChem CID 171928286) has the molecular formula C18H15F3N4O3 and a molecular weight of 392.34 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[2-[(2-methoxy-4-pyridinyl)methyl]-3-oxo-1H-isoindole-5-carboximidoyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[2-[(2-methoxy-4-pyridinyl)methyl]-3-oxo-1H-isoindole-5-carboximidoyl]acetamide
PubChem CID171928286
Molecular FormulaC18H15F3N4O3
Molecular Weight392.34 g/mol
Exact Mass392.11
IUPAC Name2,2,2-trifluoro-N-[2-[(2-methoxy-4-pyridinyl)methyl]-3-oxo-1H-isoindole-5-carboximidoyl]acetamide
SMILES[H]/N=C(\NC(=O)C(F)(F)F)c1ccc2c(c1)C(=O)N(Cc1ccnc(OC)c1)C2
InChIInChI=1S/C18H15F3N4O3/c1-28-14-6-10(4-5-23-14)8-25-9-12-3-2-11(7-13(12)16(25)26)15(22)24-17(27)18(19,20)21/h2-7H,8-9H2,1H3,(H2,22,24,27)
InChIKeyKSQBQHXFKJMAAJ-UHFFFAOYSA-N
XLogP2.25
TPSA95.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.34
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2,2,2-trifluoro-N-[2-[(2-methoxy-4-pyridinyl)methyl]-3-oxo-1H-isoindole-5-carboximidoyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[2-[(2-methoxy-4-pyridinyl)methyl]-3-oxo-1H-isoindole-5-carboximidoyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[2-[(2-methoxy-4-pyridinyl)methyl]-3-oxo-1H-isoindole-5-carboximidoyl]acetamide (CID 171928286) is 2,2,2-trifluoro-N-[2-[(2-methoxy-4-pyridinyl)methyl]-3-oxo-1H-isoindole-5-carboximidoyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[2-[(2-methoxy-4-pyridinyl)methyl]-3-oxo-1H-isoindole-5-carboximidoyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[2-[(2-methoxy-4-pyridinyl)methyl]-3-oxo-1H-isoindole-5-carboximidoyl]acetamide is [H]/N=C(\NC(=O)C(F)(F)F)c1ccc2c(c1)C(=O)N(Cc1ccnc(OC)c1)C2.
What is the InChIKey of 2,2,2-trifluoro-N-[2-[(2-methoxy-4-pyridinyl)methyl]-3-oxo-1H-isoindole-5-carboximidoyl]acetamide?
The InChIKey is KSQBQHXFKJMAAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N4O3/c1-28-14-6-10(4-5-23-14)8-25-9-12-3-2-11(7-13(12)16(25)26)15(22)24-17(27)18(19,20)21/h2-7H,8-9H2,1H3,(H2,22,24,27).
What are the key properties of 2,2,2-trifluoro-N-[2-[(2-methoxy-4-pyridinyl)methyl]-3-oxo-1H-isoindole-5-carboximidoyl]acetamide?
2,2,2-trifluoro-N-[2-[(2-methoxy-4-pyridinyl)methyl]-3-oxo-1H-isoindole-5-carboximidoyl]acetamide has a molecular weight of 392.34 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[2-[(2-methoxy-4-pyridinyl)methyl]-3-oxo-1H-isoindole-5-carboximidoyl]acetamide is sourced from PubChem (CID 171928286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).