About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromo-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]pyridin-2-amine
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromo-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]pyridin-2-amine (PubChem CID 86626914) has the molecular formula C32H26BrF9N2O
and a molecular weight of 705.46 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromo-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]pyridin-2-amine.
Molecular Properties
| Compound Name | N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromo-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]pyridin-2-amine |
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| PubChem CID | 86626914 |
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| Molecular Formula | C32H26BrF9N2O |
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| Molecular Weight | 705.46 g/mol |
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| Exact Mass | 704.11 |
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| IUPAC Name | N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromo-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]pyridin-2-amine |
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| SMILES | COc1ccc(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(Br)cn1 |
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| InChI | InChI=1S/C32H26BrF9N2O/c1-18(2)20-4-8-28(45-3)27(13-20)26-7-5-22(30(34,35)36)12-21(26)17-44(29-9-6-25(33)15-43-29)16-19-10-23(31(37,38)39)14-24(11-19)32(40,41)42/h4-15,18H,16-17H2,1-3H3 |
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| InChIKey | UIIRPFGBLHSTLX-UHFFFAOYSA-N |
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| XLogP | 10.91 |
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| TPSA | 25.36 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 705.46 |
| LogP ≤ 5 | 10.91 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
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Frequently Asked Questions
What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromo-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]pyridin-2-amine?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromo-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]pyridin-2-amine (CID 86626914) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromo-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]pyridin-2-amine.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromo-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]pyridin-2-amine?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromo-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]pyridin-2-amine is COc1ccc(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(Br)cn1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromo-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]pyridin-2-amine?
The InChIKey is UIIRPFGBLHSTLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26BrF9N2O/c1-18(2)20-4-8-28(45-3)27(13-20)26-7-5-22(30(34,35)36)12-21(26)17-44(29-9-6-25(33)15-43-29)16-19-10-23(31(37,38)39)14-24(11-19)32(40,41)42/h4-15,18H,16-17H2,1-3H3.
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromo-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]pyridin-2-amine?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromo-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]pyridin-2-amine has a molecular weight of 705.46 g/mol, XLogP of 10.91, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromo-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]pyridin-2-amine is sourced from PubChem (CID 86626914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).