About N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-[4-(morpholine-4-carboximidoyl)piperazin-1-yl]-2-phenylacetamide
N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-[4-(morpholine-4-carboximidoyl)piperazin-1-yl]-2-phenylacetamide (PubChem CID 22957286) has the molecular formula C28H33F6N5O2
and a molecular weight of 585.59 g/mol. Its IUPAC name is N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-[4-(morpholine-4-carboximidoyl)piperazin-1-yl]-2-phenylacetamide.
Molecular Properties
| Compound Name | N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-[4-(morpholine-4-carboximidoyl)piperazin-1-yl]-2-phenylacetamide |
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| PubChem CID | 22957286 |
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| Molecular Formula | C28H33F6N5O2 |
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| Molecular Weight | 585.59 g/mol |
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| Exact Mass | 585.25 |
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| IUPAC Name | N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-[4-(morpholine-4-carboximidoyl)piperazin-1-yl]-2-phenylacetamide |
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| SMILES | [H]/N=C(\N1CCOCC1)N1CCN(C(C(=O)N(C)CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)CC1 |
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| InChI | InChI=1S/C28H33F6N5O2/c1-36(8-7-20-17-22(27(29,30)31)19-23(18-20)28(32,33)34)25(40)24(21-5-3-2-4-6-21)37-9-11-38(12-10-37)26(35)39-13-15-41-16-14-39/h2-6,17-19,24,35H,7-16H2,1H3/b35-26- |
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| InChIKey | GLATTXUJHJPUAL-JYUHDHNASA-N |
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| XLogP | 4.35 |
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| TPSA | 63.11 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 585.59 |
| LogP ≤ 5 | 4.35 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-[4-(morpholine-4-carboximidoyl)piperazin-1-yl]-2-phenylacetamide?
The IUPAC name of N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-[4-(morpholine-4-carboximidoyl)piperazin-1-yl]-2-phenylacetamide (CID 22957286) is N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-[4-(morpholine-4-carboximidoyl)piperazin-1-yl]-2-phenylacetamide.
What is the SMILES notation for N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-[4-(morpholine-4-carboximidoyl)piperazin-1-yl]-2-phenylacetamide?
The canonical SMILES for N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-[4-(morpholine-4-carboximidoyl)piperazin-1-yl]-2-phenylacetamide is [H]/N=C(\N1CCOCC1)N1CCN(C(C(=O)N(C)CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)CC1.
What is the InChIKey of N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-[4-(morpholine-4-carboximidoyl)piperazin-1-yl]-2-phenylacetamide?
The InChIKey is GLATTXUJHJPUAL-JYUHDHNASA-N. The full InChI is InChI=1S/C28H33F6N5O2/c1-36(8-7-20-17-22(27(29,30)31)19-23(18-20)28(32,33)34)25(40)24(21-5-3-2-4-6-21)37-9-11-38(12-10-37)26(35)39-13-15-41-16-14-39/h2-6,17-19,24,35H,7-16H2,1H3/b35-26-.
What are the key properties of N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-[4-(morpholine-4-carboximidoyl)piperazin-1-yl]-2-phenylacetamide?
N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-[4-(morpholine-4-carboximidoyl)piperazin-1-yl]-2-phenylacetamide has a molecular weight of 585.59 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-[4-(morpholine-4-carboximidoyl)piperazin-1-yl]-2-phenylacetamide is sourced from PubChem (CID 22957286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).