About methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-nitrophenyl]methyl]carbamate
methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-nitrophenyl]methyl]carbamate (PubChem CID 11563293) has the molecular formula C28H26F6N2O5
and a molecular weight of 584.51 g/mol. Its IUPAC name is methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-nitrophenyl]methyl]carbamate.
Molecular Properties
| Compound Name | methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-nitrophenyl]methyl]carbamate |
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| PubChem CID | 11563293 |
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| Molecular Formula | C28H26F6N2O5 |
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| Molecular Weight | 584.51 g/mol |
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| Exact Mass | 584.17 |
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| IUPAC Name | methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-nitrophenyl]methyl]carbamate |
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| SMILES | COC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc([N+](=O)[O-])ccc1-c1cc(C(C)C)ccc1OC |
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| InChI | InChI=1S/C28H26F6N2O5/c1-16(2)18-5-8-25(40-3)24(12-18)23-7-6-22(36(38)39)11-19(23)15-35(26(37)41-4)14-17-9-20(27(29,30)31)13-21(10-17)28(32,33)34/h5-13,16H,14-15H2,1-4H3 |
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| InChIKey | UQIMIGXNMDDUAE-UHFFFAOYSA-N |
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| XLogP | 8.20 |
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| TPSA | 81.91 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 584.51 |
| LogP ≤ 5 | 8.20 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-nitrophenyl]methyl]carbamate?
The IUPAC name of methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-nitrophenyl]methyl]carbamate (CID 11563293) is methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-nitrophenyl]methyl]carbamate.
What is the SMILES notation for methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-nitrophenyl]methyl]carbamate?
The canonical SMILES for methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-nitrophenyl]methyl]carbamate is COC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc([N+](=O)[O-])ccc1-c1cc(C(C)C)ccc1OC.
What is the InChIKey of methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-nitrophenyl]methyl]carbamate?
The InChIKey is UQIMIGXNMDDUAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F6N2O5/c1-16(2)18-5-8-25(40-3)24(12-18)23-7-6-22(36(38)39)11-19(23)15-35(26(37)41-4)14-17-9-20(27(29,30)31)13-21(10-17)28(32,33)34/h5-13,16H,14-15H2,1-4H3.
What are the key properties of methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-nitrophenyl]methyl]carbamate?
methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-nitrophenyl]methyl]carbamate has a molecular weight of 584.51 g/mol, XLogP of 8.20, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-nitrophenyl]methyl]carbamate is sourced from PubChem (CID 11563293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).