2-(2-cyanoethyl)-N-[[2-methyl-4-(trifluoromethoxy)phenyl]methyl]-3-oxo-1H-isoindole-1-carboxamide

C21H18F3N3O3 — CID 44544008

IUPAC2-(2-cyanoethyl)-N-[[2-methyl-4-(trifluoromethoxy)phenyl]methyl]-3-oxo-1H-isoindole-1-carboxamide
SMILESCc1cc(OC(F)(F)F)ccc1CNC(=O)C1c2ccccc2C(=O)N1CCC#N
InChIInChI=1S/C21H18F3N3O3/c1-13-11-15(30-21(22,23)24)8-7-14(13)12-26-19(28)18-16-5-2-3-6-17(16)20(29)27(18)10-4-9-25/h2-3,5-8,11,18H,4,10,12H2,1H3,(H,26,28)
InChIKeyWNIAELSDAPGWMS-UHFFFAOYSA-N
MW417.39 g/mol
LogP3.62
Rot. Bonds6

About 2-(2-cyanoethyl)-N-[[2-methyl-4-(trifluoromethoxy)phenyl]methyl]-3-oxo-1H-isoindole-1-carboxamide

2-(2-cyanoethyl)-N-[[2-methyl-4-(trifluoromethoxy)phenyl]methyl]-3-oxo-1H-isoindole-1-carboxamide (PubChem CID 44544008) has the molecular formula C21H18F3N3O3 and a molecular weight of 417.39 g/mol. Its IUPAC name is 2-(2-cyanoethyl)-N-[[2-methyl-4-(trifluoromethoxy)phenyl]methyl]-3-oxo-1H-isoindole-1-carboxamide.

Molecular Properties

Compound Name2-(2-cyanoethyl)-N-[[2-methyl-4-(trifluoromethoxy)phenyl]methyl]-3-oxo-1H-isoindole-1-carboxamide
PubChem CID44544008
Molecular FormulaC21H18F3N3O3
Molecular Weight417.39 g/mol
Exact Mass417.13
IUPAC Name2-(2-cyanoethyl)-N-[[2-methyl-4-(trifluoromethoxy)phenyl]methyl]-3-oxo-1H-isoindole-1-carboxamide
SMILESCc1cc(OC(F)(F)F)ccc1CNC(=O)C1c2ccccc2C(=O)N1CCC#N
InChIInChI=1S/C21H18F3N3O3/c1-13-11-15(30-21(22,23)24)8-7-14(13)12-26-19(28)18-16-5-2-3-6-17(16)20(29)27(18)10-4-9-25/h2-3,5-8,11,18H,4,10,12H2,1H3,(H,26,28)
InChIKeyWNIAELSDAPGWMS-UHFFFAOYSA-N
XLogP3.62
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.39
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(2-cyanoethyl)-N-[[2-methyl-4-(trifluoromethoxy)phenyl]methyl]-3-oxo-1H-isoindole-1-carboxamide 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-cyanoethyl)-N-[[2-methyl-4-(trifluoromethoxy)phenyl]methyl]-3-oxo-1H-isoindole-1-carboxamide?
The IUPAC name of 2-(2-cyanoethyl)-N-[[2-methyl-4-(trifluoromethoxy)phenyl]methyl]-3-oxo-1H-isoindole-1-carboxamide (CID 44544008) is 2-(2-cyanoethyl)-N-[[2-methyl-4-(trifluoromethoxy)phenyl]methyl]-3-oxo-1H-isoindole-1-carboxamide.
What is the SMILES notation for 2-(2-cyanoethyl)-N-[[2-methyl-4-(trifluoromethoxy)phenyl]methyl]-3-oxo-1H-isoindole-1-carboxamide?
The canonical SMILES for 2-(2-cyanoethyl)-N-[[2-methyl-4-(trifluoromethoxy)phenyl]methyl]-3-oxo-1H-isoindole-1-carboxamide is Cc1cc(OC(F)(F)F)ccc1CNC(=O)C1c2ccccc2C(=O)N1CCC#N.
What is the InChIKey of 2-(2-cyanoethyl)-N-[[2-methyl-4-(trifluoromethoxy)phenyl]methyl]-3-oxo-1H-isoindole-1-carboxamide?
The InChIKey is WNIAELSDAPGWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O3/c1-13-11-15(30-21(22,23)24)8-7-14(13)12-26-19(28)18-16-5-2-3-6-17(16)20(29)27(18)10-4-9-25/h2-3,5-8,11,18H,4,10,12H2,1H3,(H,26,28).
What are the key properties of 2-(2-cyanoethyl)-N-[[2-methyl-4-(trifluoromethoxy)phenyl]methyl]-3-oxo-1H-isoindole-1-carboxamide?
2-(2-cyanoethyl)-N-[[2-methyl-4-(trifluoromethoxy)phenyl]methyl]-3-oxo-1H-isoindole-1-carboxamide has a molecular weight of 417.39 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyanoethyl)-N-[[2-methyl-4-(trifluoromethoxy)phenyl]methyl]-3-oxo-1H-isoindole-1-carboxamide is sourced from PubChem (CID 44544008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).