About 2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide (PubChem CID 130273254) has the molecular formula C28H34F3N5O2
and a molecular weight of 529.61 g/mol. Its IUPAC name is 2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide.
Molecular Properties
| Compound Name | 2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide |
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| PubChem CID | 130273254 |
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| Molecular Formula | C28H34F3N5O2 |
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| Molecular Weight | 529.61 g/mol |
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| Exact Mass | 529.27 |
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| IUPAC Name | 2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide |
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| SMILES | O=C(CNc1cccc2c1CCN(CC1CC1)C2)N(CCN1CCNC1=O)Cc1ccccc1C(F)(F)F |
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| InChI | InChI=1S/C28H34F3N5O2/c29-28(30,31)24-6-2-1-4-22(24)19-36(15-14-35-13-11-32-27(35)38)26(37)16-33-25-7-3-5-21-18-34(12-10-23(21)25)17-20-8-9-20/h1-7,20,33H,8-19H2,(H,32,38) |
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| InChIKey | HVGHHYYMTLDXLL-UHFFFAOYSA-N |
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| XLogP | 3.94 |
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| TPSA | 67.92 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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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 | 529.61 |
| LogP ≤ 5 | 3.94 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Analyze 2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide with MolForge
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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-(2-oxoimidazolidin-1-yl)ethyl]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide?
The IUPAC name of 2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide (CID 130273254) is 2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-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-(2-oxoimidazolidin-1-yl)ethyl]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide is O=C(CNc1cccc2c1CCN(CC1CC1)C2)N(CCN1CCNC1=O)Cc1ccccc1C(F)(F)F.
What is the InChIKey of 2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide?
The InChIKey is HVGHHYYMTLDXLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F3N5O2/c29-28(30,31)24-6-2-1-4-22(24)19-36(15-14-35-13-11-32-27(35)38)26(37)16-33-25-7-3-5-21-18-34(12-10-23(21)25)17-20-8-9-20/h1-7,20,33H,8-19H2,(H,32,38).
What are the key properties of 2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide?
2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide has a molecular weight of 529.61 g/mol, XLogP of 3.94, 10 rotatable bonds, 2 hydrogen bond donors, and 4 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-(2-oxoimidazolidin-1-yl)ethyl]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 130273254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).