About cyclohexanecarbonyl chloride;methyl (E)-3-[3-[[(4-bromophenyl)-deuteriomethyl]amino]-5-fluorophenyl]prop-2-enoate;methyl (E)-3-[3-[[(4-bromophenyl)-deuteriomethyl]-(cyclohexanecarbonyl)amino]-5-fluorophenyl]prop-2-enoate
cyclohexanecarbonyl chloride;methyl (E)-3-[3-[[(4-bromophenyl)-deuteriomethyl]amino]-5-fluorophenyl]prop-2-enoate;methyl (E)-3-[3-[[(4-bromophenyl)-deuteriomethyl]-(cyclohexanecarbonyl)amino]-5-fluorophenyl]prop-2-enoate (PubChem CID 159493146) has the molecular formula C48H51Br2ClF2N2O6
and a molecular weight of 987.21 g/mol. Its IUPAC name is cyclohexanecarbonyl chloride;methyl (E)-3-[3-[[(4-bromophenyl)-deuteriomethyl]amino]-5-fluorophenyl]prop-2-enoate;methyl (E)-3-[3-[[(4-bromophenyl)-deuteriomethyl]-(cyclohexanecarbonyl)amino]-5-fluorophenyl]prop-2-enoate.
Molecular Properties
| Compound Name | cyclohexanecarbonyl chloride;methyl (E)-3-[3-[[(4-bromophenyl)-deuteriomethyl]amino]-5-fluorophenyl]prop-2-enoate;methyl (E)-3-[3-[[(4-bromophenyl)-deuteriomethyl]-(cyclohexanecarbonyl)amino]-5-fluorophenyl]prop-2-enoate |
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| PubChem CID | 159493146 |
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| Molecular Formula | C48H51Br2ClF2N2O6 |
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| Molecular Weight | 987.21 g/mol |
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| Exact Mass | 984.19 |
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| IUPAC Name | cyclohexanecarbonyl chloride;methyl (E)-3-[3-[[(4-bromophenyl)-deuteriomethyl]amino]-5-fluorophenyl]prop-2-enoate;methyl (E)-3-[3-[[(4-bromophenyl)-deuteriomethyl]-(cyclohexanecarbonyl)amino]-5-fluorophenyl]prop-2-enoate |
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| SMILES | O=C(Cl)C1CCCCC1.[2H]C(Nc1cc(F)cc(/C=C/C(=O)OC)c1)c1ccc(Br)cc1.[2H]C(c1ccc(Br)cc1)N(C(=O)C1CCCCC1)c1cc(F)cc(/C=C/C(=O)OC)c1 |
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| InChI | InChI=1S/C24H25BrFNO3.C17H15BrFNO2.C7H11ClO/c1-30-23(28)12-9-18-13-21(26)15-22(14-18)27(16-17-7-10-20(25)11-8-17)24(29)19-5-3-2-4-6-19;1-22-17(21)7-4-13-8-15(19)10-16(9-13)20-11-12-2-5-14(18)6-3-12;8-7(9)6-4-2-1-3-5-6/h7-15,19H,2-6,16H2,1H3;2-10,20H,11H2,1H3;6H,1-5H2/b12-9+;7-4+;/i16D;11D; |
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| InChIKey | LYLHULDSCFTOKM-WVNKWFFASA-N |
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| XLogP | 12.61 |
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| TPSA | 102.01 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 61 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 987.21 |
| LogP ≤ 5 | 12.61 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of cyclohexanecarbonyl chloride;methyl (E)-3-[3-[[(4-bromophenyl)-deuteriomethyl]amino]-5-fluorophenyl]prop-2-enoate;methyl (E)-3-[3-[[(4-bromophenyl)-deuteriomethyl]-(cyclohexanecarbonyl)amino]-5-fluorophenyl]prop-2-enoate?
The IUPAC name of cyclohexanecarbonyl chloride;methyl (E)-3-[3-[[(4-bromophenyl)-deuteriomethyl]amino]-5-fluorophenyl]prop-2-enoate;methyl (E)-3-[3-[[(4-bromophenyl)-deuteriomethyl]-(cyclohexanecarbonyl)amino]-5-fluorophenyl]prop-2-enoate (CID 159493146) is cyclohexanecarbonyl chloride;methyl (E)-3-[3-[[(4-bromophenyl)-deuteriomethyl]amino]-5-fluorophenyl]prop-2-enoate;methyl (E)-3-[3-[[(4-bromophenyl)-deuteriomethyl]-(cyclohexanecarbonyl)amino]-5-fluorophenyl]prop-2-enoate.
What is the SMILES notation for cyclohexanecarbonyl chloride;methyl (E)-3-[3-[[(4-bromophenyl)-deuteriomethyl]amino]-5-fluorophenyl]prop-2-enoate;methyl (E)-3-[3-[[(4-bromophenyl)-deuteriomethyl]-(cyclohexanecarbonyl)amino]-5-fluorophenyl]prop-2-enoate?
The canonical SMILES for cyclohexanecarbonyl chloride;methyl (E)-3-[3-[[(4-bromophenyl)-deuteriomethyl]amino]-5-fluorophenyl]prop-2-enoate;methyl (E)-3-[3-[[(4-bromophenyl)-deuteriomethyl]-(cyclohexanecarbonyl)amino]-5-fluorophenyl]prop-2-enoate is O=C(Cl)C1CCCCC1.[2H]C(Nc1cc(F)cc(/C=C/C(=O)OC)c1)c1ccc(Br)cc1.[2H]C(c1ccc(Br)cc1)N(C(=O)C1CCCCC1)c1cc(F)cc(/C=C/C(=O)OC)c1.
What is the InChIKey of cyclohexanecarbonyl chloride;methyl (E)-3-[3-[[(4-bromophenyl)-deuteriomethyl]amino]-5-fluorophenyl]prop-2-enoate;methyl (E)-3-[3-[[(4-bromophenyl)-deuteriomethyl]-(cyclohexanecarbonyl)amino]-5-fluorophenyl]prop-2-enoate?
The InChIKey is LYLHULDSCFTOKM-WVNKWFFASA-N. The full InChI is InChI=1S/C24H25BrFNO3.C17H15BrFNO2.C7H11ClO/c1-30-23(28)12-9-18-13-21(26)15-22(14-18)27(16-17-7-10-20(25)11-8-17)24(29)19-5-3-2-4-6-19;1-22-17(21)7-4-13-8-15(19)10-16(9-13)20-11-12-2-5-14(18)6-3-12;8-7(9)6-4-2-1-3-5-6/h7-15,19H,2-6,16H2,1H3;2-10,20H,11H2,1H3;6H,1-5H2/b12-9+;7-4+;/i16D;11D;.
What are the key properties of cyclohexanecarbonyl chloride;methyl (E)-3-[3-[[(4-bromophenyl)-deuteriomethyl]amino]-5-fluorophenyl]prop-2-enoate;methyl (E)-3-[3-[[(4-bromophenyl)-deuteriomethyl]-(cyclohexanecarbonyl)amino]-5-fluorophenyl]prop-2-enoate?
cyclohexanecarbonyl chloride;methyl (E)-3-[3-[[(4-bromophenyl)-deuteriomethyl]amino]-5-fluorophenyl]prop-2-enoate;methyl (E)-3-[3-[[(4-bromophenyl)-deuteriomethyl]-(cyclohexanecarbonyl)amino]-5-fluorophenyl]prop-2-enoate has a molecular weight of 987.21 g/mol, XLogP of 12.61, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexanecarbonyl chloride;methyl (E)-3-[3-[[(4-bromophenyl)-deuteriomethyl]amino]-5-fluorophenyl]prop-2-enoate;methyl (E)-3-[3-[[(4-bromophenyl)-deuteriomethyl]-(cyclohexanecarbonyl)amino]-5-fluorophenyl]prop-2-enoate is sourced from PubChem (CID 159493146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).