About 2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-N-(2-piperazin-1-ylethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-N-(2-piperazin-1-ylethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide (PubChem CID 121283411) has the molecular formula C29H38F3N5O
and a molecular weight of 529.65 g/mol. Its IUPAC name is 2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-N-(2-piperazin-1-ylethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide.
Molecular Properties
| Compound Name | 2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-N-(2-piperazin-1-ylethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide |
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| PubChem CID | 121283411 |
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| Molecular Formula | C29H38F3N5O |
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| Molecular Weight | 529.65 g/mol |
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| Exact Mass | 529.30 |
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| IUPAC Name | 2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-N-(2-piperazin-1-ylethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide |
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| SMILES | O=C(CNc1cccc2c1CCN(CC1CC1)C2)N(CCN1CCNCC1)Cc1ccccc1C(F)(F)F |
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| InChI | InChI=1S/C29H38F3N5O/c30-29(31,32)26-6-2-1-4-24(26)21-37(17-16-35-14-11-33-12-15-35)28(38)18-34-27-7-3-5-23-20-36(13-10-25(23)27)19-22-8-9-22/h1-7,22,33-34H,8-21H2 |
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| InChIKey | ZFXCAUVFNBSUJX-UHFFFAOYSA-N |
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| XLogP | 3.82 |
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| TPSA | 50.85 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 529.65 |
| LogP ≤ 5 | 3.82 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of 2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-N-(2-piperazin-1-ylethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide?
The IUPAC name of 2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-N-(2-piperazin-1-ylethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide (CID 121283411) is 2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-N-(2-piperazin-1-ylethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-N-(2-piperazin-1-ylethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-N-(2-piperazin-1-ylethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide is O=C(CNc1cccc2c1CCN(CC1CC1)C2)N(CCN1CCNCC1)Cc1ccccc1C(F)(F)F.
What is the InChIKey of 2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-N-(2-piperazin-1-ylethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide?
The InChIKey is ZFXCAUVFNBSUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38F3N5O/c30-29(31,32)26-6-2-1-4-24(26)21-37(17-16-35-14-11-33-12-15-35)28(38)18-34-27-7-3-5-23-20-36(13-10-25(23)27)19-22-8-9-22/h1-7,22,33-34H,8-21H2.
What are the key properties of 2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-N-(2-piperazin-1-ylethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide?
2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-N-(2-piperazin-1-ylethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide has a molecular weight of 529.65 g/mol, XLogP of 3.82, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-N-(2-piperazin-1-ylethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 121283411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).