About [4-[4-[4-[4-(cyanoamino)-2-(trifluoromethyl)phenoxy]benzoyl]phenoxy]-3-(trifluoromethyl)phenyl]cyanamide
[4-[4-[4-[4-(cyanoamino)-2-(trifluoromethyl)phenoxy]benzoyl]phenoxy]-3-(trifluoromethyl)phenyl]cyanamide (PubChem CID 57313904) has the molecular formula C29H16F6N4O3
and a molecular weight of 582.46 g/mol. Its IUPAC name is [4-[4-[4-[4-(cyanoamino)-2-(trifluoromethyl)phenoxy]benzoyl]phenoxy]-3-(trifluoromethyl)phenyl]cyanamide.
Molecular Properties
| Compound Name | [4-[4-[4-[4-(cyanoamino)-2-(trifluoromethyl)phenoxy]benzoyl]phenoxy]-3-(trifluoromethyl)phenyl]cyanamide |
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| PubChem CID | 57313904 |
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| Molecular Formula | C29H16F6N4O3 |
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| Molecular Weight | 582.46 g/mol |
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| Exact Mass | 582.11 |
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| IUPAC Name | [4-[4-[4-[4-(cyanoamino)-2-(trifluoromethyl)phenoxy]benzoyl]phenoxy]-3-(trifluoromethyl)phenyl]cyanamide |
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| SMILES | N#CNc1ccc(Oc2ccc(C(=O)c3ccc(Oc4ccc(NC#N)cc4C(F)(F)F)cc3)cc2)c(C(F)(F)F)c1 |
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| InChI | InChI=1S/C29H16F6N4O3/c30-28(31,32)23-13-19(38-15-36)5-11-25(23)41-21-7-1-17(2-8-21)27(40)18-3-9-22(10-4-18)42-26-12-6-20(39-16-37)14-24(26)29(33,34)35/h1-14,38-39H |
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| InChIKey | LQIOBSHZIUJGCA-UHFFFAOYSA-N |
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| XLogP | 8.33 |
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| TPSA | 107.17 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 582.46 |
| LogP ≤ 5 | 8.33 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[4-[4-[4-(cyanoamino)-2-(trifluoromethyl)phenoxy]benzoyl]phenoxy]-3-(trifluoromethyl)phenyl]cyanamide?
The IUPAC name of [4-[4-[4-[4-(cyanoamino)-2-(trifluoromethyl)phenoxy]benzoyl]phenoxy]-3-(trifluoromethyl)phenyl]cyanamide (CID 57313904) is [4-[4-[4-[4-(cyanoamino)-2-(trifluoromethyl)phenoxy]benzoyl]phenoxy]-3-(trifluoromethyl)phenyl]cyanamide.
What is the SMILES notation for [4-[4-[4-[4-(cyanoamino)-2-(trifluoromethyl)phenoxy]benzoyl]phenoxy]-3-(trifluoromethyl)phenyl]cyanamide?
The canonical SMILES for [4-[4-[4-[4-(cyanoamino)-2-(trifluoromethyl)phenoxy]benzoyl]phenoxy]-3-(trifluoromethyl)phenyl]cyanamide is N#CNc1ccc(Oc2ccc(C(=O)c3ccc(Oc4ccc(NC#N)cc4C(F)(F)F)cc3)cc2)c(C(F)(F)F)c1.
What is the InChIKey of [4-[4-[4-[4-(cyanoamino)-2-(trifluoromethyl)phenoxy]benzoyl]phenoxy]-3-(trifluoromethyl)phenyl]cyanamide?
The InChIKey is LQIOBSHZIUJGCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H16F6N4O3/c30-28(31,32)23-13-19(38-15-36)5-11-25(23)41-21-7-1-17(2-8-21)27(40)18-3-9-22(10-4-18)42-26-12-6-20(39-16-37)14-24(26)29(33,34)35/h1-14,38-39H.
What are the key properties of [4-[4-[4-[4-(cyanoamino)-2-(trifluoromethyl)phenoxy]benzoyl]phenoxy]-3-(trifluoromethyl)phenyl]cyanamide?
[4-[4-[4-[4-(cyanoamino)-2-(trifluoromethyl)phenoxy]benzoyl]phenoxy]-3-(trifluoromethyl)phenyl]cyanamide has a molecular weight of 582.46 g/mol, XLogP of 8.33, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-[4-(cyanoamino)-2-(trifluoromethyl)phenoxy]benzoyl]phenoxy]-3-(trifluoromethyl)phenyl]cyanamide is sourced from PubChem (CID 57313904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).