About methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(5-tert-butyl-2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate
methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(5-tert-butyl-2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate (PubChem CID 11721460) has the molecular formula C30H28F9NO3
and a molecular weight of 621.54 g/mol. Its IUPAC name is methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(5-tert-butyl-2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate.
Molecular Properties
| Compound Name | methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(5-tert-butyl-2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate |
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| PubChem CID | 11721460 |
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| Molecular Formula | C30H28F9NO3 |
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| Molecular Weight | 621.54 g/mol |
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| Exact Mass | 621.19 |
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| IUPAC Name | methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(5-tert-butyl-2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate |
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| SMILES | COC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc(C(F)(F)F)ccc1-c1cc(C(C)(C)C)ccc1OC |
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| InChI | InChI=1S/C30H28F9NO3/c1-27(2,3)19-7-9-25(42-4)24(14-19)23-8-6-20(28(31,32)33)12-18(23)16-40(26(41)43-5)15-17-10-21(29(34,35)36)13-22(11-17)30(37,38)39/h6-14H,15-16H2,1-5H3 |
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| InChIKey | MKKDOYAKQUWGKD-UHFFFAOYSA-N |
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| XLogP | 9.48 |
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| TPSA | 38.77 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 621.54 |
| LogP ≤ 5 | 9.48 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
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Frequently Asked Questions
What is the IUPAC name of methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(5-tert-butyl-2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate?
The IUPAC name of methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(5-tert-butyl-2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate (CID 11721460) is methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(5-tert-butyl-2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate.
What is the SMILES notation for methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(5-tert-butyl-2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate?
The canonical SMILES for methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(5-tert-butyl-2-methoxyphenyl)-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)ccc1-c1cc(C(C)(C)C)ccc1OC.
What is the InChIKey of methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(5-tert-butyl-2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate?
The InChIKey is MKKDOYAKQUWGKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F9NO3/c1-27(2,3)19-7-9-25(42-4)24(14-19)23-8-6-20(28(31,32)33)12-18(23)16-40(26(41)43-5)15-17-10-21(29(34,35)36)13-22(11-17)30(37,38)39/h6-14H,15-16H2,1-5H3.
What are the key properties of methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(5-tert-butyl-2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate?
methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(5-tert-butyl-2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate has a molecular weight of 621.54 g/mol, XLogP of 9.48, 6 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-(5-tert-butyl-2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate is sourced from PubChem (CID 11721460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).