About N-(2-hydroxy-2-methylpropyl)-3-[2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-5-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide
N-(2-hydroxy-2-methylpropyl)-3-[2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-5-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide (PubChem CID 130272988) has the molecular formula C27H35F3N2O3
and a molecular weight of 492.58 g/mol. Its IUPAC name is N-(2-hydroxy-2-methylpropyl)-3-[2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-5-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide.
Molecular Properties
| Compound Name | N-(2-hydroxy-2-methylpropyl)-3-[2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-5-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide |
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| PubChem CID | 130272988 |
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| Molecular Formula | C27H35F3N2O3 |
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| Molecular Weight | 492.58 g/mol |
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| Exact Mass | 492.26 |
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| IUPAC Name | N-(2-hydroxy-2-methylpropyl)-3-[2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-5-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide |
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| SMILES | COCCN1CCc2c(CCC(=O)N(Cc3ccccc3C(F)(F)F)CC(C)(C)O)cccc2C1 |
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| InChI | InChI=1S/C27H35F3N2O3/c1-26(2,34)19-32(18-22-7-4-5-10-24(22)27(28,29)30)25(33)12-11-20-8-6-9-21-17-31(15-16-35-3)14-13-23(20)21/h4-10,34H,11-19H2,1-3H3 |
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| InChIKey | SLLAMDCLKBLUEY-UHFFFAOYSA-N |
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| XLogP | 4.44 |
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| TPSA | 53.01 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 492.58 |
| LogP ≤ 5 | 4.44 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of N-(2-hydroxy-2-methylpropyl)-3-[2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-5-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide?
The IUPAC name of N-(2-hydroxy-2-methylpropyl)-3-[2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-5-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide (CID 130272988) is N-(2-hydroxy-2-methylpropyl)-3-[2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-5-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide.
What is the SMILES notation for N-(2-hydroxy-2-methylpropyl)-3-[2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-5-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide?
The canonical SMILES for N-(2-hydroxy-2-methylpropyl)-3-[2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-5-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide is COCCN1CCc2c(CCC(=O)N(Cc3ccccc3C(F)(F)F)CC(C)(C)O)cccc2C1.
What is the InChIKey of N-(2-hydroxy-2-methylpropyl)-3-[2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-5-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide?
The InChIKey is SLLAMDCLKBLUEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F3N2O3/c1-26(2,34)19-32(18-22-7-4-5-10-24(22)27(28,29)30)25(33)12-11-20-8-6-9-21-17-31(15-16-35-3)14-13-23(20)21/h4-10,34H,11-19H2,1-3H3.
What are the key properties of N-(2-hydroxy-2-methylpropyl)-3-[2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-5-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide?
N-(2-hydroxy-2-methylpropyl)-3-[2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-5-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide has a molecular weight of 492.58 g/mol, XLogP of 4.44, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-2-methylpropyl)-3-[2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-5-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide is sourced from PubChem (CID 130272988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).