About [(2S)-1-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-3-phenylpropan-2-yl] prop-2-enoate
[(2S)-1-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-3-phenylpropan-2-yl] prop-2-enoate (PubChem CID 44580062) has the molecular formula C31H35F2N3O2
and a molecular weight of 519.64 g/mol. Its IUPAC name is [(2S)-1-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-3-phenylpropan-2-yl] prop-2-enoate.
Molecular Properties
| Compound Name | [(2S)-1-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-3-phenylpropan-2-yl] prop-2-enoate |
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| PubChem CID | 44580062 |
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| Molecular Formula | C31H35F2N3O2 |
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| Molecular Weight | 519.64 g/mol |
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| Exact Mass | 519.27 |
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| IUPAC Name | [(2S)-1-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-3-phenylpropan-2-yl] prop-2-enoate |
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| SMILES | C=CC(=O)O[C@@H](Cc1ccccc1)CN1CCN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)CC1 |
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| InChI | InChI=1S/C31H35F2N3O2/c1-2-31(37)38-30(23-25-7-4-3-5-8-25)24-35-21-19-34(20-22-35)17-6-18-36(28-13-9-26(32)10-14-28)29-15-11-27(33)12-16-29/h2-5,7-16,30H,1,6,17-24H2/t30-/m0/s1 |
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| InChIKey | VGJPOVXZFZAYNR-PMERELPUSA-N |
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| XLogP | 5.45 |
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| TPSA | 36.02 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 12 |
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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 | 519.64 |
| LogP ≤ 5 | 5.45 |
| 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 [(2S)-1-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-3-phenylpropan-2-yl] prop-2-enoate?
The IUPAC name of [(2S)-1-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-3-phenylpropan-2-yl] prop-2-enoate (CID 44580062) is [(2S)-1-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-3-phenylpropan-2-yl] prop-2-enoate.
What is the SMILES notation for [(2S)-1-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-3-phenylpropan-2-yl] prop-2-enoate?
The canonical SMILES for [(2S)-1-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-3-phenylpropan-2-yl] prop-2-enoate is C=CC(=O)O[C@@H](Cc1ccccc1)CN1CCN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of [(2S)-1-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-3-phenylpropan-2-yl] prop-2-enoate?
The InChIKey is VGJPOVXZFZAYNR-PMERELPUSA-N. The full InChI is InChI=1S/C31H35F2N3O2/c1-2-31(37)38-30(23-25-7-4-3-5-8-25)24-35-21-19-34(20-22-35)17-6-18-36(28-13-9-26(32)10-14-28)29-15-11-27(33)12-16-29/h2-5,7-16,30H,1,6,17-24H2/t30-/m0/s1.
What are the key properties of [(2S)-1-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-3-phenylpropan-2-yl] prop-2-enoate?
[(2S)-1-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-3-phenylpropan-2-yl] prop-2-enoate has a molecular weight of 519.64 g/mol, XLogP of 5.45, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-3-phenylpropan-2-yl] prop-2-enoate is sourced from PubChem (CID 44580062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).