About methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]carbamate
methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]carbamate (PubChem CID 58968645) 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-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]carbamate.
Molecular Properties
| Compound Name | methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]carbamate |
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| PubChem CID | 58968645 |
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| Molecular Formula | C27H28F9NO3 |
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| Molecular Weight | 585.51 g/mol |
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| Exact Mass | 585.19 |
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| IUPAC Name | methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclohexyl(methoxy)methyl]-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)ccc1C(OC)C1CCCCC1 |
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| InChI | InChI=1S/C27H28F9NO3/c1-39-23(17-6-4-3-5-7-17)22-9-8-19(25(28,29)30)12-18(22)15-37(24(38)40-2)14-16-10-20(26(31,32)33)13-21(11-16)27(34,35)36/h8-13,17,23H,3-7,14-15H2,1-2H3 |
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| InChIKey | FJQWZAVLAQFTLQ-UHFFFAOYSA-N |
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| XLogP | 8.78 |
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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 | 7 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 585.51 |
| LogP ≤ 5 | 8.78 |
| 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-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]carbamate?
The IUPAC name of methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]carbamate (CID 58968645) is methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]carbamate.
What is the SMILES notation for methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]carbamate?
The canonical SMILES for methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclohexyl(methoxy)methyl]-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)ccc1C(OC)C1CCCCC1.
What is the InChIKey of methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]carbamate?
The InChIKey is FJQWZAVLAQFTLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F9NO3/c1-39-23(17-6-4-3-5-7-17)22-9-8-19(25(28,29)30)12-18(22)15-37(24(38)40-2)14-16-10-20(26(31,32)33)13-21(11-16)27(34,35)36/h8-13,17,23H,3-7,14-15H2,1-2H3.
What are the key properties of methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]carbamate?
methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]carbamate has a molecular weight of 585.51 g/mol, XLogP of 8.78, 7 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-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]carbamate is sourced from PubChem (CID 58968645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).