About tert-butyl 4-[[2-[3,5-bis(trifluoromethyl)phenyl]-4-methoxy-4-oxobutan-2-yl]oxymethyl]-4-phenylpiperidine-1-carboxylate
tert-butyl 4-[[2-[3,5-bis(trifluoromethyl)phenyl]-4-methoxy-4-oxobutan-2-yl]oxymethyl]-4-phenylpiperidine-1-carboxylate (PubChem CID 19084678) has the molecular formula C30H35F6NO5
and a molecular weight of 603.60 g/mol. Its IUPAC name is tert-butyl 4-[[2-[3,5-bis(trifluoromethyl)phenyl]-4-methoxy-4-oxobutan-2-yl]oxymethyl]-4-phenylpiperidine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 4-[[2-[3,5-bis(trifluoromethyl)phenyl]-4-methoxy-4-oxobutan-2-yl]oxymethyl]-4-phenylpiperidine-1-carboxylate |
|---|
| PubChem CID | 19084678 |
|---|
| Molecular Formula | C30H35F6NO5 |
|---|
| Molecular Weight | 603.60 g/mol |
|---|
| Exact Mass | 603.24 |
|---|
| IUPAC Name | tert-butyl 4-[[2-[3,5-bis(trifluoromethyl)phenyl]-4-methoxy-4-oxobutan-2-yl]oxymethyl]-4-phenylpiperidine-1-carboxylate |
|---|
| SMILES | COC(=O)CC(C)(OCC1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 |
|---|
| InChI | InChI=1S/C30H35F6NO5/c1-26(2,3)42-25(39)37-13-11-28(12-14-37,20-9-7-6-8-10-20)19-41-27(4,18-24(38)40-5)21-15-22(29(31,32)33)17-23(16-21)30(34,35)36/h6-10,15-17H,11-14,18-19H2,1-5H3 |
|---|
| InChIKey | VKBNLWDXTJKMIB-UHFFFAOYSA-N |
|---|
| XLogP | 7.49 |
|---|
| TPSA | 65.07 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 42 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 603.60 |
| LogP ≤ 5 | 7.49 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Analyze tert-butyl 4-[[2-[3,5-bis(trifluoromethyl)phenyl]-4-methoxy-4-oxobutan-2-yl]oxymethyl]-4-phenylpiperidine-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-[[2-[3,5-bis(trifluoromethyl)phenyl]-4-methoxy-4-oxobutan-2-yl]oxymethyl]-4-phenylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-[3,5-bis(trifluoromethyl)phenyl]-4-methoxy-4-oxobutan-2-yl]oxymethyl]-4-phenylpiperidine-1-carboxylate (CID 19084678) is tert-butyl 4-[[2-[3,5-bis(trifluoromethyl)phenyl]-4-methoxy-4-oxobutan-2-yl]oxymethyl]-4-phenylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-[3,5-bis(trifluoromethyl)phenyl]-4-methoxy-4-oxobutan-2-yl]oxymethyl]-4-phenylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-[3,5-bis(trifluoromethyl)phenyl]-4-methoxy-4-oxobutan-2-yl]oxymethyl]-4-phenylpiperidine-1-carboxylate is COC(=O)CC(C)(OCC1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl 4-[[2-[3,5-bis(trifluoromethyl)phenyl]-4-methoxy-4-oxobutan-2-yl]oxymethyl]-4-phenylpiperidine-1-carboxylate?
The InChIKey is VKBNLWDXTJKMIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F6NO5/c1-26(2,3)42-25(39)37-13-11-28(12-14-37,20-9-7-6-8-10-20)19-41-27(4,18-24(38)40-5)21-15-22(29(31,32)33)17-23(16-21)30(34,35)36/h6-10,15-17H,11-14,18-19H2,1-5H3.
What are the key properties of tert-butyl 4-[[2-[3,5-bis(trifluoromethyl)phenyl]-4-methoxy-4-oxobutan-2-yl]oxymethyl]-4-phenylpiperidine-1-carboxylate?
tert-butyl 4-[[2-[3,5-bis(trifluoromethyl)phenyl]-4-methoxy-4-oxobutan-2-yl]oxymethyl]-4-phenylpiperidine-1-carboxylate has a molecular weight of 603.60 g/mol, XLogP of 7.49, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-[3,5-bis(trifluoromethyl)phenyl]-4-methoxy-4-oxobutan-2-yl]oxymethyl]-4-phenylpiperidine-1-carboxylate is sourced from PubChem (CID 19084678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).