About N-[4-[2-fluoro-4-(pentylcarbamoylamino)phenoxy]phenyl]-4-[3-[(4-hydroxypiperidin-1-yl)methyl]indol-1-yl]benzamide
N-[4-[2-fluoro-4-(pentylcarbamoylamino)phenoxy]phenyl]-4-[3-[(4-hydroxypiperidin-1-yl)methyl]indol-1-yl]benzamide (PubChem CID 69333018) has the molecular formula C39H42FN5O4
and a molecular weight of 663.79 g/mol. Its IUPAC name is N-[4-[2-fluoro-4-(pentylcarbamoylamino)phenoxy]phenyl]-4-[3-[(4-hydroxypiperidin-1-yl)methyl]indol-1-yl]benzamide.
Molecular Properties
| Compound Name | N-[4-[2-fluoro-4-(pentylcarbamoylamino)phenoxy]phenyl]-4-[3-[(4-hydroxypiperidin-1-yl)methyl]indol-1-yl]benzamide |
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| PubChem CID | 69333018 |
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| Molecular Formula | C39H42FN5O4 |
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| Molecular Weight | 663.79 g/mol |
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| Exact Mass | 663.32 |
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| IUPAC Name | N-[4-[2-fluoro-4-(pentylcarbamoylamino)phenoxy]phenyl]-4-[3-[(4-hydroxypiperidin-1-yl)methyl]indol-1-yl]benzamide |
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| SMILES | CCCCCNC(=O)Nc1ccc(Oc2ccc(NC(=O)c3ccc(-n4cc(CN5CCC(O)CC5)c5ccccc54)cc3)cc2)c(F)c1 |
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| InChI | InChI=1S/C39H42FN5O4/c1-2-3-6-21-41-39(48)43-30-13-18-37(35(40)24-30)49-33-16-11-29(12-17-33)42-38(47)27-9-14-31(15-10-27)45-26-28(34-7-4-5-8-36(34)45)25-44-22-19-32(46)20-23-44/h4-5,7-18,24,26,32,46H,2-3,6,19-23,25H2,1H3,(H,42,47)(H2,41,43,48) |
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| InChIKey | LONRQDUSMOGWFM-UHFFFAOYSA-N |
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| XLogP | 8.08 |
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| TPSA | 107.86 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 49 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 663.79 |
| LogP ≤ 5 | 8.08 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[4-[2-fluoro-4-(pentylcarbamoylamino)phenoxy]phenyl]-4-[3-[(4-hydroxypiperidin-1-yl)methyl]indol-1-yl]benzamide?
The IUPAC name of N-[4-[2-fluoro-4-(pentylcarbamoylamino)phenoxy]phenyl]-4-[3-[(4-hydroxypiperidin-1-yl)methyl]indol-1-yl]benzamide (CID 69333018) is N-[4-[2-fluoro-4-(pentylcarbamoylamino)phenoxy]phenyl]-4-[3-[(4-hydroxypiperidin-1-yl)methyl]indol-1-yl]benzamide.
What is the SMILES notation for N-[4-[2-fluoro-4-(pentylcarbamoylamino)phenoxy]phenyl]-4-[3-[(4-hydroxypiperidin-1-yl)methyl]indol-1-yl]benzamide?
The canonical SMILES for N-[4-[2-fluoro-4-(pentylcarbamoylamino)phenoxy]phenyl]-4-[3-[(4-hydroxypiperidin-1-yl)methyl]indol-1-yl]benzamide is CCCCCNC(=O)Nc1ccc(Oc2ccc(NC(=O)c3ccc(-n4cc(CN5CCC(O)CC5)c5ccccc54)cc3)cc2)c(F)c1.
What is the InChIKey of N-[4-[2-fluoro-4-(pentylcarbamoylamino)phenoxy]phenyl]-4-[3-[(4-hydroxypiperidin-1-yl)methyl]indol-1-yl]benzamide?
The InChIKey is LONRQDUSMOGWFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42FN5O4/c1-2-3-6-21-41-39(48)43-30-13-18-37(35(40)24-30)49-33-16-11-29(12-17-33)42-38(47)27-9-14-31(15-10-27)45-26-28(34-7-4-5-8-36(34)45)25-44-22-19-32(46)20-23-44/h4-5,7-18,24,26,32,46H,2-3,6,19-23,25H2,1H3,(H,42,47)(H2,41,43,48).
What are the key properties of N-[4-[2-fluoro-4-(pentylcarbamoylamino)phenoxy]phenyl]-4-[3-[(4-hydroxypiperidin-1-yl)methyl]indol-1-yl]benzamide?
N-[4-[2-fluoro-4-(pentylcarbamoylamino)phenoxy]phenyl]-4-[3-[(4-hydroxypiperidin-1-yl)methyl]indol-1-yl]benzamide has a molecular weight of 663.79 g/mol, XLogP of 8.08, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-fluoro-4-(pentylcarbamoylamino)phenoxy]phenyl]-4-[3-[(4-hydroxypiperidin-1-yl)methyl]indol-1-yl]benzamide is sourced from PubChem (CID 69333018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).