About tert-butyl 4-[3-[5-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-3-methoxynaphthalen-2-yl]oxypropyl]piperazine-1-carboxylate
tert-butyl 4-[3-[5-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-3-methoxynaphthalen-2-yl]oxypropyl]piperazine-1-carboxylate (PubChem CID 58065113) has the molecular formula C40H44F2N4O7
and a molecular weight of 730.81 g/mol. Its IUPAC name is tert-butyl 4-[3-[5-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-3-methoxynaphthalen-2-yl]oxypropyl]piperazine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 4-[3-[5-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-3-methoxynaphthalen-2-yl]oxypropyl]piperazine-1-carboxylate |
|---|
| PubChem CID | 58065113 |
|---|
| Molecular Formula | C40H44F2N4O7 |
|---|
| Molecular Weight | 730.81 g/mol |
|---|
| Exact Mass | 730.32 |
|---|
| IUPAC Name | tert-butyl 4-[3-[5-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-3-methoxynaphthalen-2-yl]oxypropyl]piperazine-1-carboxylate |
|---|
| SMILES | COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)cccc2cc1OCCCN1CCN(C(=O)OC(C)(C)C)CC1 |
|---|
| InChI | InChI=1S/C40H44F2N4O7/c1-39(2,3)53-38(49)46-20-18-45(19-21-46)17-6-22-51-35-23-26-7-5-8-32(30(26)25-34(35)50-4)52-33-14-13-29(24-31(33)42)44-37(48)40(15-16-40)36(47)43-28-11-9-27(41)10-12-28/h5,7-14,23-25H,6,15-22H2,1-4H3,(H,43,47)(H,44,48) |
|---|
| InChIKey | QHMHZINYVMYAKB-UHFFFAOYSA-N |
|---|
| XLogP | 7.60 |
|---|
| TPSA | 118.67 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 12 |
|---|
| Heavy Atoms | 53 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 730.81 |
| LogP ≤ 5 | 7.60 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'} |
|---|
Analyze tert-butyl 4-[3-[5-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-3-methoxynaphthalen-2-yl]oxypropyl]piperazine-1-carboxylate 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 tert-butyl 4-[3-[5-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-3-methoxynaphthalen-2-yl]oxypropyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[5-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-3-methoxynaphthalen-2-yl]oxypropyl]piperazine-1-carboxylate (CID 58065113) is tert-butyl 4-[3-[5-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-3-methoxynaphthalen-2-yl]oxypropyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[5-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-3-methoxynaphthalen-2-yl]oxypropyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[5-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-3-methoxynaphthalen-2-yl]oxypropyl]piperazine-1-carboxylate is COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)cccc2cc1OCCCN1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[3-[5-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-3-methoxynaphthalen-2-yl]oxypropyl]piperazine-1-carboxylate?
The InChIKey is QHMHZINYVMYAKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44F2N4O7/c1-39(2,3)53-38(49)46-20-18-45(19-21-46)17-6-22-51-35-23-26-7-5-8-32(30(26)25-34(35)50-4)52-33-14-13-29(24-31(33)42)44-37(48)40(15-16-40)36(47)43-28-11-9-27(41)10-12-28/h5,7-14,23-25H,6,15-22H2,1-4H3,(H,43,47)(H,44,48).
What are the key properties of tert-butyl 4-[3-[5-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-3-methoxynaphthalen-2-yl]oxypropyl]piperazine-1-carboxylate?
tert-butyl 4-[3-[5-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-3-methoxynaphthalen-2-yl]oxypropyl]piperazine-1-carboxylate has a molecular weight of 730.81 g/mol, XLogP of 7.60, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[5-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-3-methoxynaphthalen-2-yl]oxypropyl]piperazine-1-carboxylate is sourced from PubChem (CID 58065113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).