About methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(cyclohexylmethoxymethyl)-5-(trifluoromethyl)phenyl]methyl]carbamate
methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(cyclohexylmethoxymethyl)-5-(trifluoromethyl)phenyl]methyl]carbamate (PubChem CID 87265030) has the molecular formula C27H28F9NO3
and a molecular weight of 585.51 g/mol. Its IUPAC name is methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(cyclohexylmethoxymethyl)-5-(trifluoromethyl)phenyl]methyl]carbamate.
Molecular Properties
| Compound Name | methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(cyclohexylmethoxymethyl)-5-(trifluoromethyl)phenyl]methyl]carbamate |
|---|
| PubChem CID | 87265030 |
|---|
| Molecular Formula | C27H28F9NO3 |
|---|
| Molecular Weight | 585.51 g/mol |
|---|
| Exact Mass | 585.19 |
|---|
| IUPAC Name | methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(cyclohexylmethoxymethyl)-5-(trifluoromethyl)phenyl]methyl]carbamate |
|---|
| SMILES | COC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc(C(F)(F)F)ccc1COCC1CCCCC1 |
|---|
| InChI | InChI=1S/C27H28F9NO3/c1-39-24(38)37(13-18-9-22(26(31,32)33)12-23(10-18)27(34,35)36)14-20-11-21(25(28,29)30)8-7-19(20)16-40-15-17-5-3-2-4-6-17/h7-12,17H,2-6,13-16H2,1H3 |
|---|
| InChIKey | ITAPYUHQQHSXNS-UHFFFAOYSA-N |
|---|
| XLogP | 8.61 |
|---|
| TPSA | 38.77 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 3 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 40 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 585.51 |
| LogP ≤ 5 | 8.61 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Analyze methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(cyclohexylmethoxymethyl)-5-(trifluoromethyl)phenyl]methyl]carbamate 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 methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(cyclohexylmethoxymethyl)-5-(trifluoromethyl)phenyl]methyl]carbamate?
The IUPAC name of methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(cyclohexylmethoxymethyl)-5-(trifluoromethyl)phenyl]methyl]carbamate (CID 87265030) is methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(cyclohexylmethoxymethyl)-5-(trifluoromethyl)phenyl]methyl]carbamate.
What is the SMILES notation for methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(cyclohexylmethoxymethyl)-5-(trifluoromethyl)phenyl]methyl]carbamate?
The canonical SMILES for methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(cyclohexylmethoxymethyl)-5-(trifluoromethyl)phenyl]methyl]carbamate is COC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc(C(F)(F)F)ccc1COCC1CCCCC1.
What is the InChIKey of methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(cyclohexylmethoxymethyl)-5-(trifluoromethyl)phenyl]methyl]carbamate?
The InChIKey is ITAPYUHQQHSXNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F9NO3/c1-39-24(38)37(13-18-9-22(26(31,32)33)12-23(10-18)27(34,35)36)14-20-11-21(25(28,29)30)8-7-19(20)16-40-15-17-5-3-2-4-6-17/h7-12,17H,2-6,13-16H2,1H3.
What are the key properties of methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(cyclohexylmethoxymethyl)-5-(trifluoromethyl)phenyl]methyl]carbamate?
methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(cyclohexylmethoxymethyl)-5-(trifluoromethyl)phenyl]methyl]carbamate has a molecular weight of 585.51 g/mol, XLogP of 8.61, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(cyclohexylmethoxymethyl)-5-(trifluoromethyl)phenyl]methyl]carbamate is sourced from PubChem (CID 87265030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).