About 1-[2-fluoro-4-[5-(3-fluoropropoxy)-4-oxocyclohexa-1,5-dien-1-yl]phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea
1-[2-fluoro-4-[5-(3-fluoropropoxy)-4-oxocyclohexa-1,5-dien-1-yl]phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea (PubChem CID 159011775) has the molecular formula C23H18F6N2O3
and a molecular weight of 484.40 g/mol. Its IUPAC name is 1-[2-fluoro-4-[5-(3-fluoropropoxy)-4-oxocyclohexa-1,5-dien-1-yl]phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea.
Molecular Properties
| Compound Name | 1-[2-fluoro-4-[5-(3-fluoropropoxy)-4-oxocyclohexa-1,5-dien-1-yl]phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea |
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| PubChem CID | 159011775 |
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| Molecular Formula | C23H18F6N2O3 |
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| Molecular Weight | 484.40 g/mol |
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| Exact Mass | 484.12 |
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| IUPAC Name | 1-[2-fluoro-4-[5-(3-fluoropropoxy)-4-oxocyclohexa-1,5-dien-1-yl]phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea |
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| SMILES | O=C(Nc1ccc(F)c(C(F)(F)F)c1)Nc1ccc(C2=CCC(=O)C(OCCCF)=C2)cc1F |
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| InChI | InChI=1S/C23H18F6N2O3/c24-8-1-9-34-21-11-14(3-7-20(21)32)13-2-6-19(18(26)10-13)31-22(33)30-15-4-5-17(25)16(12-15)23(27,28)29/h2-6,10-12H,1,7-9H2,(H2,30,31,33) |
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| InChIKey | JSOSLQZMJRDXRJ-UHFFFAOYSA-N |
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| XLogP | 6.24 |
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| TPSA | 67.43 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 484.40 |
| LogP ≤ 5 | 6.24 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 3 |
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 1-[2-fluoro-4-[5-(3-fluoropropoxy)-4-oxocyclohexa-1,5-dien-1-yl]phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-fluoro-4-[5-(3-fluoropropoxy)-4-oxocyclohexa-1,5-dien-1-yl]phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea (CID 159011775) is 1-[2-fluoro-4-[5-(3-fluoropropoxy)-4-oxocyclohexa-1,5-dien-1-yl]phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-fluoro-4-[5-(3-fluoropropoxy)-4-oxocyclohexa-1,5-dien-1-yl]phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-fluoro-4-[5-(3-fluoropropoxy)-4-oxocyclohexa-1,5-dien-1-yl]phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea is O=C(Nc1ccc(F)c(C(F)(F)F)c1)Nc1ccc(C2=CCC(=O)C(OCCCF)=C2)cc1F.
What is the InChIKey of 1-[2-fluoro-4-[5-(3-fluoropropoxy)-4-oxocyclohexa-1,5-dien-1-yl]phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea?
The InChIKey is JSOSLQZMJRDXRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F6N2O3/c24-8-1-9-34-21-11-14(3-7-20(21)32)13-2-6-19(18(26)10-13)31-22(33)30-15-4-5-17(25)16(12-15)23(27,28)29/h2-6,10-12H,1,7-9H2,(H2,30,31,33).
What are the key properties of 1-[2-fluoro-4-[5-(3-fluoropropoxy)-4-oxocyclohexa-1,5-dien-1-yl]phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea?
1-[2-fluoro-4-[5-(3-fluoropropoxy)-4-oxocyclohexa-1,5-dien-1-yl]phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea has a molecular weight of 484.40 g/mol, XLogP of 6.24, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-[5-(3-fluoropropoxy)-4-oxocyclohexa-1,5-dien-1-yl]phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 159011775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).