About ethyl 2-[[[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-3-(trifluoromethyl)phenyl]-propan-2-ylcarbamoyl]amino]acetate
ethyl 2-[[[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-3-(trifluoromethyl)phenyl]-propan-2-ylcarbamoyl]amino]acetate (PubChem CID 18405117) has the molecular formula C25H28F3N5O3
and a molecular weight of 503.53 g/mol. Its IUPAC name is ethyl 2-[[[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-3-(trifluoromethyl)phenyl]-propan-2-ylcarbamoyl]amino]acetate.
Molecular Properties
| Compound Name | ethyl 2-[[[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-3-(trifluoromethyl)phenyl]-propan-2-ylcarbamoyl]amino]acetate |
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| PubChem CID | 18405117 |
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| Molecular Formula | C25H28F3N5O3 |
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| Molecular Weight | 503.53 g/mol |
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| Exact Mass | 503.21 |
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| IUPAC Name | ethyl 2-[[[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-3-(trifluoromethyl)phenyl]-propan-2-ylcarbamoyl]amino]acetate |
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| SMILES | [H]/N=C(\N)c1ccc(NCC#Cc2ccc(N(C(=O)NCC(=O)OCC)C(C)C)cc2C(F)(F)F)cc1 |
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| InChI | InChI=1S/C25H28F3N5O3/c1-4-36-22(34)15-32-24(35)33(16(2)3)20-12-9-17(21(14-20)25(26,27)28)6-5-13-31-19-10-7-18(8-11-19)23(29)30/h7-12,14,16,31H,4,13,15H2,1-3H3,(H3,29,30)(H,32,35) |
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| InChIKey | BSBVNJSQMRMVKC-UHFFFAOYSA-N |
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| XLogP | 3.94 |
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| TPSA | 120.54 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 503.53 |
| LogP ≤ 5 | 3.94 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of ethyl 2-[[[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-3-(trifluoromethyl)phenyl]-propan-2-ylcarbamoyl]amino]acetate?
The IUPAC name of ethyl 2-[[[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-3-(trifluoromethyl)phenyl]-propan-2-ylcarbamoyl]amino]acetate (CID 18405117) is ethyl 2-[[[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-3-(trifluoromethyl)phenyl]-propan-2-ylcarbamoyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-3-(trifluoromethyl)phenyl]-propan-2-ylcarbamoyl]amino]acetate?
The canonical SMILES for ethyl 2-[[[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-3-(trifluoromethyl)phenyl]-propan-2-ylcarbamoyl]amino]acetate is [H]/N=C(\N)c1ccc(NCC#Cc2ccc(N(C(=O)NCC(=O)OCC)C(C)C)cc2C(F)(F)F)cc1.
What is the InChIKey of ethyl 2-[[[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-3-(trifluoromethyl)phenyl]-propan-2-ylcarbamoyl]amino]acetate?
The InChIKey is BSBVNJSQMRMVKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N5O3/c1-4-36-22(34)15-32-24(35)33(16(2)3)20-12-9-17(21(14-20)25(26,27)28)6-5-13-31-19-10-7-18(8-11-19)23(29)30/h7-12,14,16,31H,4,13,15H2,1-3H3,(H3,29,30)(H,32,35).
What are the key properties of ethyl 2-[[[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-3-(trifluoromethyl)phenyl]-propan-2-ylcarbamoyl]amino]acetate?
ethyl 2-[[[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-3-(trifluoromethyl)phenyl]-propan-2-ylcarbamoyl]amino]acetate has a molecular weight of 503.53 g/mol, XLogP of 3.94, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-3-(trifluoromethyl)phenyl]-propan-2-ylcarbamoyl]amino]acetate is sourced from PubChem (CID 18405117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).