About [4-[6-amino-5-[[2-chloro-5-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone
[4-[6-amino-5-[[2-chloro-5-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone (PubChem CID 58885883) has the molecular formula C26H26ClF3N4O2
and a molecular weight of 518.97 g/mol. Its IUPAC name is [4-[6-amino-5-[[2-chloro-5-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone.
Molecular Properties
| Compound Name | [4-[6-amino-5-[[2-chloro-5-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone |
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| PubChem CID | 58885883 |
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| Molecular Formula | C26H26ClF3N4O2 |
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| Molecular Weight | 518.97 g/mol |
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| Exact Mass | 518.17 |
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| IUPAC Name | [4-[6-amino-5-[[2-chloro-5-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone |
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| SMILES | CC1CN(C(=O)c2ccc(-c3cnc(N)c(OCc4cc(C(F)(F)F)ccc4Cl)c3)cc2)CC(C)N1 |
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| InChI | InChI=1S/C26H26ClF3N4O2/c1-15-12-34(13-16(2)33-15)25(35)18-5-3-17(4-6-18)19-10-23(24(31)32-11-19)36-14-20-9-21(26(28,29)30)7-8-22(20)27/h3-11,15-16,33H,12-14H2,1-2H3,(H2,31,32) |
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| InChIKey | QFYRBSHFZKGAPG-UHFFFAOYSA-N |
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| XLogP | 5.40 |
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| TPSA | 80.48 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 518.97 |
| LogP ≤ 5 | 5.40 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_OC_no_alk_C(3)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[6-amino-5-[[2-chloro-5-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone?
The IUPAC name of [4-[6-amino-5-[[2-chloro-5-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone (CID 58885883) is [4-[6-amino-5-[[2-chloro-5-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[6-amino-5-[[2-chloro-5-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[6-amino-5-[[2-chloro-5-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone is CC1CN(C(=O)c2ccc(-c3cnc(N)c(OCc4cc(C(F)(F)F)ccc4Cl)c3)cc2)CC(C)N1.
What is the InChIKey of [4-[6-amino-5-[[2-chloro-5-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone?
The InChIKey is QFYRBSHFZKGAPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClF3N4O2/c1-15-12-34(13-16(2)33-15)25(35)18-5-3-17(4-6-18)19-10-23(24(31)32-11-19)36-14-20-9-21(26(28,29)30)7-8-22(20)27/h3-11,15-16,33H,12-14H2,1-2H3,(H2,31,32).
What are the key properties of [4-[6-amino-5-[[2-chloro-5-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone?
[4-[6-amino-5-[[2-chloro-5-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone has a molecular weight of 518.97 g/mol, XLogP of 5.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-amino-5-[[2-chloro-5-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone is sourced from PubChem (CID 58885883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).