About N-[4-[2-[7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-5-yl]ethylidene]cyclohexyl]pyridine-3-carboxamide
N-[4-[2-[7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-5-yl]ethylidene]cyclohexyl]pyridine-3-carboxamide (PubChem CID 89462997) has the molecular formula C29H25F3N4O2
and a molecular weight of 518.54 g/mol. Its IUPAC name is N-[4-[2-[7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-5-yl]ethylidene]cyclohexyl]pyridine-3-carboxamide.
Molecular Properties
| Compound Name | N-[4-[2-[7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-5-yl]ethylidene]cyclohexyl]pyridine-3-carboxamide |
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| PubChem CID | 89462997 |
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| Molecular Formula | C29H25F3N4O2 |
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| Molecular Weight | 518.54 g/mol |
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| Exact Mass | 518.19 |
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| IUPAC Name | N-[4-[2-[7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-5-yl]ethylidene]cyclohexyl]pyridine-3-carboxamide |
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| SMILES | O=C(NC1CCC(=CCc2cc(Oc3ccc(C(F)(F)F)cn3)cc3ncccc23)CC1)c1cccnc1 |
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| InChI | InChI=1S/C29H25F3N4O2/c30-29(31,32)22-9-12-27(35-18-22)38-24-15-20(25-4-2-14-34-26(25)16-24)8-5-19-6-10-23(11-7-19)36-28(37)21-3-1-13-33-17-21/h1-5,9,12-18,23H,6-8,10-11H2,(H,36,37)/b19-5- |
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| InChIKey | YCBDILKGZLDZRV-IPKBDRFQSA-N |
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| XLogP | 6.68 |
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| TPSA | 77.00 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 518.54 |
| LogP ≤ 5 | 6.68 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[4-[2-[7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-5-yl]ethylidene]cyclohexyl]pyridine-3-carboxamide?
The IUPAC name of N-[4-[2-[7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-5-yl]ethylidene]cyclohexyl]pyridine-3-carboxamide (CID 89462997) is N-[4-[2-[7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-5-yl]ethylidene]cyclohexyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[4-[2-[7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-5-yl]ethylidene]cyclohexyl]pyridine-3-carboxamide?
The canonical SMILES for N-[4-[2-[7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-5-yl]ethylidene]cyclohexyl]pyridine-3-carboxamide is O=C(NC1CCC(=CCc2cc(Oc3ccc(C(F)(F)F)cn3)cc3ncccc23)CC1)c1cccnc1.
What is the InChIKey of N-[4-[2-[7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-5-yl]ethylidene]cyclohexyl]pyridine-3-carboxamide?
The InChIKey is YCBDILKGZLDZRV-IPKBDRFQSA-N. The full InChI is InChI=1S/C29H25F3N4O2/c30-29(31,32)22-9-12-27(35-18-22)38-24-15-20(25-4-2-14-34-26(25)16-24)8-5-19-6-10-23(11-7-19)36-28(37)21-3-1-13-33-17-21/h1-5,9,12-18,23H,6-8,10-11H2,(H,36,37)/b19-5-.
What are the key properties of N-[4-[2-[7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-5-yl]ethylidene]cyclohexyl]pyridine-3-carboxamide?
N-[4-[2-[7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-5-yl]ethylidene]cyclohexyl]pyridine-3-carboxamide has a molecular weight of 518.54 g/mol, XLogP of 6.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-5-yl]ethylidene]cyclohexyl]pyridine-3-carboxamide is sourced from PubChem (CID 89462997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).