About tert-butyl 4-[[3-(4-cyanophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-(3-methoxyphenyl)piperidine-1-carboxylate
tert-butyl 4-[[3-(4-cyanophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-(3-methoxyphenyl)piperidine-1-carboxylate (PubChem CID 58993678) has the molecular formula C33H35F3N2O4
and a molecular weight of 580.65 g/mol. Its IUPAC name is tert-butyl 4-[[3-(4-cyanophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-(3-methoxyphenyl)piperidine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 4-[[3-(4-cyanophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-(3-methoxyphenyl)piperidine-1-carboxylate |
|---|
| PubChem CID | 58993678 |
|---|
| Molecular Formula | C33H35F3N2O4 |
|---|
| Molecular Weight | 580.65 g/mol |
|---|
| Exact Mass | 580.25 |
|---|
| IUPAC Name | tert-butyl 4-[[3-(4-cyanophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-(3-methoxyphenyl)piperidine-1-carboxylate |
|---|
| SMILES | COc1cccc(C2(COCc3cc(-c4ccc(C#N)cc4)cc(C(F)(F)F)c3)CCN(C(=O)OC(C)(C)C)CC2)c1 |
|---|
| InChI | InChI=1S/C33H35F3N2O4/c1-31(2,3)42-30(39)38-14-12-32(13-15-38,27-6-5-7-29(19-27)40-4)22-41-21-24-16-26(18-28(17-24)33(34,35)36)25-10-8-23(20-37)9-11-25/h5-11,16-19H,12-15,21-22H2,1-4H3 |
|---|
| InChIKey | XDXILZLCQGMXRE-UHFFFAOYSA-N |
|---|
| XLogP | 7.74 |
|---|
| TPSA | 71.79 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 | 580.65 |
| LogP ≤ 5 | 7.74 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Analyze tert-butyl 4-[[3-(4-cyanophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-(3-methoxyphenyl)piperidine-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-(4-cyanophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-(3-methoxyphenyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[3-(4-cyanophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-(3-methoxyphenyl)piperidine-1-carboxylate (CID 58993678) is tert-butyl 4-[[3-(4-cyanophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-(3-methoxyphenyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[3-(4-cyanophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-(3-methoxyphenyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[3-(4-cyanophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-(3-methoxyphenyl)piperidine-1-carboxylate is COc1cccc(C2(COCc3cc(-c4ccc(C#N)cc4)cc(C(F)(F)F)c3)CCN(C(=O)OC(C)(C)C)CC2)c1.
What is the InChIKey of tert-butyl 4-[[3-(4-cyanophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-(3-methoxyphenyl)piperidine-1-carboxylate?
The InChIKey is XDXILZLCQGMXRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F3N2O4/c1-31(2,3)42-30(39)38-14-12-32(13-15-38,27-6-5-7-29(19-27)40-4)22-41-21-24-16-26(18-28(17-24)33(34,35)36)25-10-8-23(20-37)9-11-25/h5-11,16-19H,12-15,21-22H2,1-4H3.
What are the key properties of tert-butyl 4-[[3-(4-cyanophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-(3-methoxyphenyl)piperidine-1-carboxylate?
tert-butyl 4-[[3-(4-cyanophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-(3-methoxyphenyl)piperidine-1-carboxylate has a molecular weight of 580.65 g/mol, XLogP of 7.74, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-(4-cyanophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-(3-methoxyphenyl)piperidine-1-carboxylate is sourced from PubChem (CID 58993678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).