N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide

C21H22F3N3O4 — CID 71798221

IUPACN-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide
SMILESCN(C)C(CNC(=O)C(=O)Nc1ccc(OC(F)(F)F)cc1)c1ccc2c(c1)CCO2
InChIInChI=1S/C21H22F3N3O4/c1-27(2)17(13-3-8-18-14(11-13)9-10-30-18)12-25-19(28)20(29)26-15-4-6-16(7-5-15)31-21(22,23)24/h3-8,11,17H,9-10,12H2,1-2H3,(H,25,28)(H,26,29)
InChIKeyZKTLCIBQBCVZFF-UHFFFAOYSA-N
MW437.42 g/mol
LogP2.88
Rot. Bonds6

About N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide

N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide (PubChem CID 71798221) has the molecular formula C21H22F3N3O4 and a molecular weight of 437.42 g/mol. Its IUPAC name is N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide.

Molecular Properties

Compound NameN-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide
PubChem CID71798221
Molecular FormulaC21H22F3N3O4
Molecular Weight437.42 g/mol
Exact Mass437.16
IUPAC NameN-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide
SMILESCN(C)C(CNC(=O)C(=O)Nc1ccc(OC(F)(F)F)cc1)c1ccc2c(c1)CCO2
InChIInChI=1S/C21H22F3N3O4/c1-27(2)17(13-3-8-18-14(11-13)9-10-30-18)12-25-19(28)20(29)26-15-4-6-16(7-5-15)31-21(22,23)24/h3-8,11,17H,9-10,12H2,1-2H3,(H,25,28)(H,26,29)
InChIKeyZKTLCIBQBCVZFF-UHFFFAOYSA-N
XLogP2.88
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.42
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide 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 N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide?
The IUPAC name of N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide (CID 71798221) is N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide.
What is the SMILES notation for N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide?
The canonical SMILES for N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide is CN(C)C(CNC(=O)C(=O)Nc1ccc(OC(F)(F)F)cc1)c1ccc2c(c1)CCO2.
What is the InChIKey of N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide?
The InChIKey is ZKTLCIBQBCVZFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O4/c1-27(2)17(13-3-8-18-14(11-13)9-10-30-18)12-25-19(28)20(29)26-15-4-6-16(7-5-15)31-21(22,23)24/h3-8,11,17H,9-10,12H2,1-2H3,(H,25,28)(H,26,29).
What are the key properties of N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide?
N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide has a molecular weight of 437.42 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide is sourced from PubChem (CID 71798221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).