About N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-1-bicyclo[2.2.2]octanyl]-3-(difluoromethyl)-1,2-oxazolidine-5-carboxamide
N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-1-bicyclo[2.2.2]octanyl]-3-(difluoromethyl)-1,2-oxazolidine-5-carboxamide (PubChem CID 155634009) has the molecular formula C21H31ClF3N3O4
and a molecular weight of 481.94 g/mol. Its IUPAC name is N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-1-bicyclo[2.2.2]octanyl]-3-(difluoromethyl)-1,2-oxazolidine-5-carboxamide.
Molecular Properties
| Compound Name | N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-1-bicyclo[2.2.2]octanyl]-3-(difluoromethyl)-1,2-oxazolidine-5-carboxamide |
|---|
| PubChem CID | 155634009 |
|---|
| Molecular Formula | C21H31ClF3N3O4 |
|---|
| Molecular Weight | 481.94 g/mol |
|---|
| Exact Mass | 481.20 |
|---|
| IUPAC Name | N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-1-bicyclo[2.2.2]octanyl]-3-(difluoromethyl)-1,2-oxazolidine-5-carboxamide |
|---|
| SMILES | O=C(COC1CCC(Cl)C(F)C1)NC12CCC(NC(=O)C3CC(C(F)F)NO3)(CC1)CC2 |
|---|
| InChI | InChI=1S/C21H31ClF3N3O4/c22-13-2-1-12(9-14(13)23)31-11-17(29)26-20-3-6-21(7-4-20,8-5-20)27-19(30)16-10-15(18(24)25)28-32-16/h12-16,18,28H,1-11H2,(H,26,29)(H,27,30) |
|---|
| InChIKey | GHUVBAPWDGQYED-UHFFFAOYSA-N |
|---|
| XLogP | 2.51 |
|---|
| TPSA | 88.69 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 32 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 481.94 |
| LogP ≤ 5 | 2.51 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'} |
|---|
Analyze N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-1-bicyclo[2.2.2]octanyl]-3-(difluoromethyl)-1,2-oxazolidine-5-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-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-1-bicyclo[2.2.2]octanyl]-3-(difluoromethyl)-1,2-oxazolidine-5-carboxamide?
The IUPAC name of N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-1-bicyclo[2.2.2]octanyl]-3-(difluoromethyl)-1,2-oxazolidine-5-carboxamide (CID 155634009) is N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-1-bicyclo[2.2.2]octanyl]-3-(difluoromethyl)-1,2-oxazolidine-5-carboxamide.
What is the SMILES notation for N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-1-bicyclo[2.2.2]octanyl]-3-(difluoromethyl)-1,2-oxazolidine-5-carboxamide?
The canonical SMILES for N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-1-bicyclo[2.2.2]octanyl]-3-(difluoromethyl)-1,2-oxazolidine-5-carboxamide is O=C(COC1CCC(Cl)C(F)C1)NC12CCC(NC(=O)C3CC(C(F)F)NO3)(CC1)CC2.
What is the InChIKey of N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-1-bicyclo[2.2.2]octanyl]-3-(difluoromethyl)-1,2-oxazolidine-5-carboxamide?
The InChIKey is GHUVBAPWDGQYED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31ClF3N3O4/c22-13-2-1-12(9-14(13)23)31-11-17(29)26-20-3-6-21(7-4-20,8-5-20)27-19(30)16-10-15(18(24)25)28-32-16/h12-16,18,28H,1-11H2,(H,26,29)(H,27,30).
What are the key properties of N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-1-bicyclo[2.2.2]octanyl]-3-(difluoromethyl)-1,2-oxazolidine-5-carboxamide?
N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-1-bicyclo[2.2.2]octanyl]-3-(difluoromethyl)-1,2-oxazolidine-5-carboxamide has a molecular weight of 481.94 g/mol, XLogP of 2.51, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-1-bicyclo[2.2.2]octanyl]-3-(difluoromethyl)-1,2-oxazolidine-5-carboxamide is sourced from PubChem (CID 155634009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).