About [6-[4-[4-amino-2-(trifluoromethyl)phenoxy]benzoyl]-2-pyridinyl]-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]methanone
[6-[4-[4-amino-2-(trifluoromethyl)phenoxy]benzoyl]-2-pyridinyl]-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]methanone (PubChem CID 91592857) has the molecular formula C33H21F6N3O4
and a molecular weight of 637.54 g/mol. Its IUPAC name is [6-[4-[4-amino-2-(trifluoromethyl)phenoxy]benzoyl]-2-pyridinyl]-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]methanone.
Molecular Properties
| Compound Name | [6-[4-[4-amino-2-(trifluoromethyl)phenoxy]benzoyl]-2-pyridinyl]-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]methanone |
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| PubChem CID | 91592857 |
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| Molecular Formula | C33H21F6N3O4 |
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| Molecular Weight | 637.54 g/mol |
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| Exact Mass | 637.14 |
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| IUPAC Name | [6-[4-[4-amino-2-(trifluoromethyl)phenoxy]benzoyl]-2-pyridinyl]-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]methanone |
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| SMILES | Nc1ccc(Oc2ccc(C(=O)c3cccc(C(=O)c4ccc(Oc5ccc(N)cc5C(F)(F)F)cc4)n3)cc2)c(C(F)(F)F)c1 |
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| InChI | InChI=1S/C33H21F6N3O4/c34-32(35,36)24-16-20(40)8-14-28(24)45-22-10-4-18(5-11-22)30(43)26-2-1-3-27(42-26)31(44)19-6-12-23(13-7-19)46-29-15-9-21(41)17-25(29)33(37,38)39/h1-17H,40-41H2 |
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| InChIKey | RLVNIIWGDFSKKQ-UHFFFAOYSA-N |
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| XLogP | 8.33 |
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| TPSA | 117.53 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 | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 637.54 |
| LogP ≤ 5 | 8.33 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [6-[4-[4-amino-2-(trifluoromethyl)phenoxy]benzoyl]-2-pyridinyl]-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]methanone?
The IUPAC name of [6-[4-[4-amino-2-(trifluoromethyl)phenoxy]benzoyl]-2-pyridinyl]-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]methanone (CID 91592857) is [6-[4-[4-amino-2-(trifluoromethyl)phenoxy]benzoyl]-2-pyridinyl]-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]methanone.
What is the SMILES notation for [6-[4-[4-amino-2-(trifluoromethyl)phenoxy]benzoyl]-2-pyridinyl]-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]methanone?
The canonical SMILES for [6-[4-[4-amino-2-(trifluoromethyl)phenoxy]benzoyl]-2-pyridinyl]-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]methanone is Nc1ccc(Oc2ccc(C(=O)c3cccc(C(=O)c4ccc(Oc5ccc(N)cc5C(F)(F)F)cc4)n3)cc2)c(C(F)(F)F)c1.
What is the InChIKey of [6-[4-[4-amino-2-(trifluoromethyl)phenoxy]benzoyl]-2-pyridinyl]-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]methanone?
The InChIKey is RLVNIIWGDFSKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H21F6N3O4/c34-32(35,36)24-16-20(40)8-14-28(24)45-22-10-4-18(5-11-22)30(43)26-2-1-3-27(42-26)31(44)19-6-12-23(13-7-19)46-29-15-9-21(41)17-25(29)33(37,38)39/h1-17H,40-41H2.
What are the key properties of [6-[4-[4-amino-2-(trifluoromethyl)phenoxy]benzoyl]-2-pyridinyl]-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]methanone?
[6-[4-[4-amino-2-(trifluoromethyl)phenoxy]benzoyl]-2-pyridinyl]-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]methanone has a molecular weight of 637.54 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 [6-[4-[4-amino-2-(trifluoromethyl)phenoxy]benzoyl]-2-pyridinyl]-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]methanone is sourced from PubChem (CID 91592857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).