About (E)-2-fluoro-N-[(1R,3S)-3-[[(E)-2-fluorotetradec-2-enoyl]amino]cyclopentyl]tetradec-2-enamide
(E)-2-fluoro-N-[(1R,3S)-3-[[(E)-2-fluorotetradec-2-enoyl]amino]cyclopentyl]tetradec-2-enamide (PubChem CID 71244479) has the molecular formula C33H58F2N2O2
and a molecular weight of 552.84 g/mol. Its IUPAC name is (E)-2-fluoro-N-[(1R,3S)-3-[[(E)-2-fluorotetradec-2-enoyl]amino]cyclopentyl]tetradec-2-enamide.
Molecular Properties
| Compound Name | (E)-2-fluoro-N-[(1R,3S)-3-[[(E)-2-fluorotetradec-2-enoyl]amino]cyclopentyl]tetradec-2-enamide |
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| PubChem CID | 71244479 |
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| Molecular Formula | C33H58F2N2O2 |
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| Molecular Weight | 552.84 g/mol |
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| Exact Mass | 552.45 |
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| IUPAC Name | (E)-2-fluoro-N-[(1R,3S)-3-[[(E)-2-fluorotetradec-2-enoyl]amino]cyclopentyl]tetradec-2-enamide |
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| SMILES | CCCCCCCCCCC/C=C(/F)C(=O)N[C@@H]1CC[C@H](NC(=O)/C(F)=C\CCCCCCCCCCC)C1 |
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| InChI | InChI=1S/C33H58F2N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-30(34)32(38)36-28-25-26-29(27-28)37-33(39)31(35)24-22-20-18-16-14-12-10-8-6-4-2/h23-24,28-29H,3-22,25-27H2,1-2H3,(H,36,38)(H,37,39)/b30-23+,31-24+/t28-,29+ |
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| InChIKey | BDZDXUAYKMISQF-GSWAWVPVSA-N |
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| XLogP | 9.69 |
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| TPSA | 58.20 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 24 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 552.84 |
| LogP ≤ 5 | 9.69 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-2-fluoro-N-[(1R,3S)-3-[[(E)-2-fluorotetradec-2-enoyl]amino]cyclopentyl]tetradec-2-enamide?
The IUPAC name of (E)-2-fluoro-N-[(1R,3S)-3-[[(E)-2-fluorotetradec-2-enoyl]amino]cyclopentyl]tetradec-2-enamide (CID 71244479) is (E)-2-fluoro-N-[(1R,3S)-3-[[(E)-2-fluorotetradec-2-enoyl]amino]cyclopentyl]tetradec-2-enamide.
What is the SMILES notation for (E)-2-fluoro-N-[(1R,3S)-3-[[(E)-2-fluorotetradec-2-enoyl]amino]cyclopentyl]tetradec-2-enamide?
The canonical SMILES for (E)-2-fluoro-N-[(1R,3S)-3-[[(E)-2-fluorotetradec-2-enoyl]amino]cyclopentyl]tetradec-2-enamide is CCCCCCCCCCC/C=C(/F)C(=O)N[C@@H]1CC[C@H](NC(=O)/C(F)=C\CCCCCCCCCCC)C1.
What is the InChIKey of (E)-2-fluoro-N-[(1R,3S)-3-[[(E)-2-fluorotetradec-2-enoyl]amino]cyclopentyl]tetradec-2-enamide?
The InChIKey is BDZDXUAYKMISQF-GSWAWVPVSA-N. The full InChI is InChI=1S/C33H58F2N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-30(34)32(38)36-28-25-26-29(27-28)37-33(39)31(35)24-22-20-18-16-14-12-10-8-6-4-2/h23-24,28-29H,3-22,25-27H2,1-2H3,(H,36,38)(H,37,39)/b30-23+,31-24+/t28-,29+.
What are the key properties of (E)-2-fluoro-N-[(1R,3S)-3-[[(E)-2-fluorotetradec-2-enoyl]amino]cyclopentyl]tetradec-2-enamide?
(E)-2-fluoro-N-[(1R,3S)-3-[[(E)-2-fluorotetradec-2-enoyl]amino]cyclopentyl]tetradec-2-enamide has a molecular weight of 552.84 g/mol, XLogP of 9.69, 24 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-fluoro-N-[(1R,3S)-3-[[(E)-2-fluorotetradec-2-enoyl]amino]cyclopentyl]tetradec-2-enamide is sourced from PubChem (CID 71244479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).