About [2-[(Z)-1-amino-3-(2-cyclobutyloxyethylimino)prop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate
[2-[(Z)-1-amino-3-(2-cyclobutyloxyethylimino)prop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate (PubChem CID 171837622) has the molecular formula C25H24F7N3O3
and a molecular weight of 547.47 g/mol. Its IUPAC name is [2-[(Z)-1-amino-3-(2-cyclobutyloxyethylimino)prop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate.
Molecular Properties
| Compound Name | [2-[(Z)-1-amino-3-(2-cyclobutyloxyethylimino)prop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate |
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| PubChem CID | 171837622 |
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| Molecular Formula | C25H24F7N3O3 |
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| Molecular Weight | 547.47 g/mol |
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| Exact Mass | 547.17 |
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| IUPAC Name | [2-[(Z)-1-amino-3-(2-cyclobutyloxyethylimino)prop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate |
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| SMILES | CN(C(=O)Oc1c(C(=C/N)/C=N/CCOC2CCC2)cc(C(F)(F)F)cc1C(F)(F)F)c1ccc(F)cc1 |
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| InChI | InChI=1S/C25H24F7N3O3/c1-35(18-7-5-17(26)6-8-18)23(36)38-22-20(11-16(24(27,28)29)12-21(22)25(30,31)32)15(13-33)14-34-9-10-37-19-3-2-4-19/h5-8,11-14,19H,2-4,9-10,33H2,1H3/b15-13+,34-14+ |
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| InChIKey | KAZBPNMLTVBSCE-BHARAOOCSA-N |
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| XLogP | 6.44 |
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| TPSA | 77.15 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 547.47 |
| LogP ≤ 5 | 6.44 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2-[(Z)-1-amino-3-(2-cyclobutyloxyethylimino)prop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate?
The IUPAC name of [2-[(Z)-1-amino-3-(2-cyclobutyloxyethylimino)prop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate (CID 171837622) is [2-[(Z)-1-amino-3-(2-cyclobutyloxyethylimino)prop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate.
What is the SMILES notation for [2-[(Z)-1-amino-3-(2-cyclobutyloxyethylimino)prop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate?
The canonical SMILES for [2-[(Z)-1-amino-3-(2-cyclobutyloxyethylimino)prop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate is CN(C(=O)Oc1c(C(=C/N)/C=N/CCOC2CCC2)cc(C(F)(F)F)cc1C(F)(F)F)c1ccc(F)cc1.
What is the InChIKey of [2-[(Z)-1-amino-3-(2-cyclobutyloxyethylimino)prop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate?
The InChIKey is KAZBPNMLTVBSCE-BHARAOOCSA-N. The full InChI is InChI=1S/C25H24F7N3O3/c1-35(18-7-5-17(26)6-8-18)23(36)38-22-20(11-16(24(27,28)29)12-21(22)25(30,31)32)15(13-33)14-34-9-10-37-19-3-2-4-19/h5-8,11-14,19H,2-4,9-10,33H2,1H3/b15-13+,34-14+.
What are the key properties of [2-[(Z)-1-amino-3-(2-cyclobutyloxyethylimino)prop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate?
[2-[(Z)-1-amino-3-(2-cyclobutyloxyethylimino)prop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate has a molecular weight of 547.47 g/mol, XLogP of 6.44, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(Z)-1-amino-3-(2-cyclobutyloxyethylimino)prop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate is sourced from PubChem (CID 171837622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).