About 4-[[3-[(2-methyl-3-pyridinyl)amino]-10-[4-(trifluoromethyl)phenyl]phenazin-2-ylidene]amino]cyclohexan-1-ol
4-[[3-[(2-methyl-3-pyridinyl)amino]-10-[4-(trifluoromethyl)phenyl]phenazin-2-ylidene]amino]cyclohexan-1-ol (PubChem CID 66805602) has the molecular formula C31H28F3N5O
and a molecular weight of 543.59 g/mol. Its IUPAC name is 4-[[3-[(2-methyl-3-pyridinyl)amino]-10-[4-(trifluoromethyl)phenyl]phenazin-2-ylidene]amino]cyclohexan-1-ol.
Molecular Properties
| Compound Name | 4-[[3-[(2-methyl-3-pyridinyl)amino]-10-[4-(trifluoromethyl)phenyl]phenazin-2-ylidene]amino]cyclohexan-1-ol |
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| PubChem CID | 66805602 |
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| Molecular Formula | C31H28F3N5O |
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| Molecular Weight | 543.59 g/mol |
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| Exact Mass | 543.22 |
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| IUPAC Name | 4-[[3-[(2-methyl-3-pyridinyl)amino]-10-[4-(trifluoromethyl)phenyl]phenazin-2-ylidene]amino]cyclohexan-1-ol |
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| SMILES | Cc1ncccc1Nc1cc2nc3ccccc3n(-c3ccc(C(F)(F)F)cc3)c-2c/c1=N\C1CCC(O)CC1 |
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| InChI | InChI=1S/C31H28F3N5O/c1-19-24(6-4-16-35-19)37-26-17-28-30(18-27(26)36-21-10-14-23(40)15-11-21)39(29-7-3-2-5-25(29)38-28)22-12-8-20(9-13-22)31(32,33)34/h2-9,12-13,16-18,21,23,37,40H,10-11,14-15H2,1H3/b36-27+ |
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| InChIKey | CCVRXOBKGACUBO-KJFHWCLQSA-N |
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| XLogP | 6.80 |
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| TPSA | 75.33 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 543.59 |
| LogP ≤ 5 | 6.80 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[[3-[(2-methyl-3-pyridinyl)amino]-10-[4-(trifluoromethyl)phenyl]phenazin-2-ylidene]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[3-[(2-methyl-3-pyridinyl)amino]-10-[4-(trifluoromethyl)phenyl]phenazin-2-ylidene]amino]cyclohexan-1-ol (CID 66805602) is 4-[[3-[(2-methyl-3-pyridinyl)amino]-10-[4-(trifluoromethyl)phenyl]phenazin-2-ylidene]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[3-[(2-methyl-3-pyridinyl)amino]-10-[4-(trifluoromethyl)phenyl]phenazin-2-ylidene]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[3-[(2-methyl-3-pyridinyl)amino]-10-[4-(trifluoromethyl)phenyl]phenazin-2-ylidene]amino]cyclohexan-1-ol is Cc1ncccc1Nc1cc2nc3ccccc3n(-c3ccc(C(F)(F)F)cc3)c-2c/c1=N\C1CCC(O)CC1.
What is the InChIKey of 4-[[3-[(2-methyl-3-pyridinyl)amino]-10-[4-(trifluoromethyl)phenyl]phenazin-2-ylidene]amino]cyclohexan-1-ol?
The InChIKey is CCVRXOBKGACUBO-KJFHWCLQSA-N. The full InChI is InChI=1S/C31H28F3N5O/c1-19-24(6-4-16-35-19)37-26-17-28-30(18-27(26)36-21-10-14-23(40)15-11-21)39(29-7-3-2-5-25(29)38-28)22-12-8-20(9-13-22)31(32,33)34/h2-9,12-13,16-18,21,23,37,40H,10-11,14-15H2,1H3/b36-27+.
What are the key properties of 4-[[3-[(2-methyl-3-pyridinyl)amino]-10-[4-(trifluoromethyl)phenyl]phenazin-2-ylidene]amino]cyclohexan-1-ol?
4-[[3-[(2-methyl-3-pyridinyl)amino]-10-[4-(trifluoromethyl)phenyl]phenazin-2-ylidene]amino]cyclohexan-1-ol has a molecular weight of 543.59 g/mol, XLogP of 6.80, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(2-methyl-3-pyridinyl)amino]-10-[4-(trifluoromethyl)phenyl]phenazin-2-ylidene]amino]cyclohexan-1-ol is sourced from PubChem (CID 66805602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).