About [2-[cyclohexyl-[(4-fluorophenyl)methyl]amino]-2-oxoethyl] (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate
[2-[cyclohexyl-[(4-fluorophenyl)methyl]amino]-2-oxoethyl] (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate (PubChem CID 42333066) has the molecular formula C23H27ClFN3O3
and a molecular weight of 447.94 g/mol. Its IUPAC name is [2-[cyclohexyl-[(4-fluorophenyl)methyl]amino]-2-oxoethyl] (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate.
Molecular Properties
| Compound Name | [2-[cyclohexyl-[(4-fluorophenyl)methyl]amino]-2-oxoethyl] (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate |
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| PubChem CID | 42333066 |
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| Molecular Formula | C23H27ClFN3O3 |
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| Molecular Weight | 447.94 g/mol |
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| Exact Mass | 447.17 |
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| IUPAC Name | [2-[cyclohexyl-[(4-fluorophenyl)methyl]amino]-2-oxoethyl] (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate |
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| SMILES | Cc1nn(C)c(Cl)c1/C=C/C(=O)OCC(=O)N(Cc1ccc(F)cc1)C1CCCCC1 |
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| InChI | InChI=1S/C23H27ClFN3O3/c1-16-20(23(24)27(2)26-16)12-13-22(30)31-15-21(29)28(19-6-4-3-5-7-19)14-17-8-10-18(25)11-9-17/h8-13,19H,3-7,14-15H2,1-2H3/b13-12+ |
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| InChIKey | FOLGPUJXAGGXRZ-OUKQBFOZSA-N |
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| XLogP | 4.44 |
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| TPSA | 64.43 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 447.94 |
| LogP ≤ 5 | 4.44 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2-[cyclohexyl-[(4-fluorophenyl)methyl]amino]-2-oxoethyl] (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate?
The IUPAC name of [2-[cyclohexyl-[(4-fluorophenyl)methyl]amino]-2-oxoethyl] (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate (CID 42333066) is [2-[cyclohexyl-[(4-fluorophenyl)methyl]amino]-2-oxoethyl] (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate.
What is the SMILES notation for [2-[cyclohexyl-[(4-fluorophenyl)methyl]amino]-2-oxoethyl] (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate?
The canonical SMILES for [2-[cyclohexyl-[(4-fluorophenyl)methyl]amino]-2-oxoethyl] (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate is Cc1nn(C)c(Cl)c1/C=C/C(=O)OCC(=O)N(Cc1ccc(F)cc1)C1CCCCC1.
What is the InChIKey of [2-[cyclohexyl-[(4-fluorophenyl)methyl]amino]-2-oxoethyl] (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate?
The InChIKey is FOLGPUJXAGGXRZ-OUKQBFOZSA-N. The full InChI is InChI=1S/C23H27ClFN3O3/c1-16-20(23(24)27(2)26-16)12-13-22(30)31-15-21(29)28(19-6-4-3-5-7-19)14-17-8-10-18(25)11-9-17/h8-13,19H,3-7,14-15H2,1-2H3/b13-12+.
What are the key properties of [2-[cyclohexyl-[(4-fluorophenyl)methyl]amino]-2-oxoethyl] (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate?
[2-[cyclohexyl-[(4-fluorophenyl)methyl]amino]-2-oxoethyl] (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate has a molecular weight of 447.94 g/mol, XLogP of 4.44, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyclohexyl-[(4-fluorophenyl)methyl]amino]-2-oxoethyl] (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate is sourced from PubChem (CID 42333066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).