About 1-[4-[3-(azidomethoxy)-4-nitrophenoxy]piperidin-1-yl]-3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propan-1-one
1-[4-[3-(azidomethoxy)-4-nitrophenoxy]piperidin-1-yl]-3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propan-1-one (PubChem CID 118281401) has the molecular formula C33H36F3N7O6
and a molecular weight of 683.69 g/mol. Its IUPAC name is 1-[4-[3-(azidomethoxy)-4-nitrophenoxy]piperidin-1-yl]-3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propan-1-one.
Molecular Properties
| Compound Name | 1-[4-[3-(azidomethoxy)-4-nitrophenoxy]piperidin-1-yl]-3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propan-1-one |
|---|
| PubChem CID | 118281401 |
|---|
| Molecular Formula | C33H36F3N7O6 |
|---|
| Molecular Weight | 683.69 g/mol |
|---|
| Exact Mass | 683.27 |
|---|
| IUPAC Name | 1-[4-[3-(azidomethoxy)-4-nitrophenoxy]piperidin-1-yl]-3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propan-1-one |
|---|
| SMILES | [N-]=[N+]=NCOc1cc(OC2CCN(C(=O)CCN3CCN(c4ccc(OCc5ccc(C(F)(F)F)cc5)cc4)CC3)CC2)ccc1[N+](=O)[O-] |
|---|
| InChI | InChI=1S/C33H36F3N7O6/c34-33(35,36)25-3-1-24(2-4-25)22-47-27-7-5-26(6-8-27)41-19-17-40(18-20-41)14-13-32(44)42-15-11-28(12-16-42)49-29-9-10-30(43(45)46)31(21-29)48-23-38-39-37/h1-10,21,28H,11-20,22-23H2 |
|---|
| InChIKey | JKOVAIGYWIOWJV-UHFFFAOYSA-N |
|---|
| XLogP | 6.42 |
|---|
| TPSA | 146.38 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 9 |
|---|
| Rotatable Bonds | 13 |
|---|
| Heavy Atoms | 49 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 683.69 |
| LogP ≤ 5 | 6.42 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'} |
|---|
Analyze 1-[4-[3-(azidomethoxy)-4-nitrophenoxy]piperidin-1-yl]-3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propan-1-one 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 1-[4-[3-(azidomethoxy)-4-nitrophenoxy]piperidin-1-yl]-3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 1-[4-[3-(azidomethoxy)-4-nitrophenoxy]piperidin-1-yl]-3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propan-1-one (CID 118281401) is 1-[4-[3-(azidomethoxy)-4-nitrophenoxy]piperidin-1-yl]-3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-[3-(azidomethoxy)-4-nitrophenoxy]piperidin-1-yl]-3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-[3-(azidomethoxy)-4-nitrophenoxy]piperidin-1-yl]-3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propan-1-one is [N-]=[N+]=NCOc1cc(OC2CCN(C(=O)CCN3CCN(c4ccc(OCc5ccc(C(F)(F)F)cc5)cc4)CC3)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of 1-[4-[3-(azidomethoxy)-4-nitrophenoxy]piperidin-1-yl]-3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propan-1-one?
The InChIKey is JKOVAIGYWIOWJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F3N7O6/c34-33(35,36)25-3-1-24(2-4-25)22-47-27-7-5-26(6-8-27)41-19-17-40(18-20-41)14-13-32(44)42-15-11-28(12-16-42)49-29-9-10-30(43(45)46)31(21-29)48-23-38-39-37/h1-10,21,28H,11-20,22-23H2.
What are the key properties of 1-[4-[3-(azidomethoxy)-4-nitrophenoxy]piperidin-1-yl]-3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propan-1-one?
1-[4-[3-(azidomethoxy)-4-nitrophenoxy]piperidin-1-yl]-3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propan-1-one has a molecular weight of 683.69 g/mol, XLogP of 6.42, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(azidomethoxy)-4-nitrophenoxy]piperidin-1-yl]-3-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 118281401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).