About N-[3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2,3-dihydro-1-benzofuran-2-carboxamide
N-[3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2,3-dihydro-1-benzofuran-2-carboxamide (PubChem CID 155265041) has the molecular formula C22H26ClFN2O4
and a molecular weight of 436.91 g/mol. Its IUPAC name is N-[3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2,3-dihydro-1-benzofuran-2-carboxamide.
Molecular Properties
| Compound Name | N-[3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2,3-dihydro-1-benzofuran-2-carboxamide |
|---|
| PubChem CID | 155265041 |
|---|
| Molecular Formula | C22H26ClFN2O4 |
|---|
| Molecular Weight | 436.91 g/mol |
|---|
| Exact Mass | 436.16 |
|---|
| IUPAC Name | N-[3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2,3-dihydro-1-benzofuran-2-carboxamide |
|---|
| SMILES | O=C(COC1CCC(Cl)C(F)C1)NC12CC(NC(=O)C3Cc4ccccc4O3)(C1)C2 |
|---|
| InChI | InChI=1S/C22H26ClFN2O4/c23-15-6-5-14(8-16(15)24)29-9-19(27)25-21-10-22(11-21,12-21)26-20(28)18-7-13-3-1-2-4-17(13)30-18/h1-4,14-16,18H,5-12H2,(H,25,27)(H,26,28) |
|---|
| InChIKey | DCQHSTKXVXHTEL-UHFFFAOYSA-N |
|---|
| XLogP | 2.41 |
|---|
| TPSA | 76.66 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 4 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 30 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 436.91 |
| LogP ≤ 5 | 2.41 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'} |
|---|
Analyze N-[3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2,3-dihydro-1-benzofuran-2-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 N-[3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2,3-dihydro-1-benzofuran-2-carboxamide?
The IUPAC name of N-[3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2,3-dihydro-1-benzofuran-2-carboxamide (CID 155265041) is N-[3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2,3-dihydro-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2,3-dihydro-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2,3-dihydro-1-benzofuran-2-carboxamide is O=C(COC1CCC(Cl)C(F)C1)NC12CC(NC(=O)C3Cc4ccccc4O3)(C1)C2.
What is the InChIKey of N-[3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2,3-dihydro-1-benzofuran-2-carboxamide?
The InChIKey is DCQHSTKXVXHTEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClFN2O4/c23-15-6-5-14(8-16(15)24)29-9-19(27)25-21-10-22(11-21,12-21)26-20(28)18-7-13-3-1-2-4-17(13)30-18/h1-4,14-16,18H,5-12H2,(H,25,27)(H,26,28).
What are the key properties of N-[3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2,3-dihydro-1-benzofuran-2-carboxamide?
N-[3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2,3-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 436.91 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2,3-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 155265041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).