Cyclohexanone;cyclohexylhydrazine;2-[4-[[4-[1-cyclohexyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol;diazene;molecular hydrogen;2-[4-[[4-[1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol;2,2,2-trifluoroacetaldehyde;hydrate
C59H82F9N15O7 — CID 162151845
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACcyclohexanone;cyclohexylhydrazine;2-[4-[[4-[1-cyclohexyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol;diazene;molecular hydrogen;2-[4-[[4-[1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol;2,2,2-trifluoroacetaldehyde;hydrate
SMILESCC(C)(O)c1cc(Nc2cc(Oc3cc(C(F)(F)F)nn3C3CCCCC3)ccn2)ccn1.CC(C)(O)c1cc(Nc2cc(Oc3cc(C(F)(F)F)nn3C3CCNCC3)ccn2)ccn1.NNC1CCCCC1.O.O=C1CCCCC1.O=CC(F)(F)F.[H]/N=N/[H].[H][H]
InChIInChI=1S/C23H26F3N5O2.C22H25F3N6O2.C6H14N2.C6H10O.C2HF3O.H2N2.H2O.H2/c1-22(2,32)18-12-15(8-10-27-18)29-20-13-17(9-11-28-20)33-21-14-19(23(24,25)26)30-31(21)16-6-4-3-5-7-16;1-21(2,32)17-11-14(3-9-27-17)29-19-12-16(6-10-28-19)33-20-13-18(22(23,24)25)30-31(20)15-4-7-26-8-5-15;7-8-6-4-2-1-3-5-6;7-6-4-2-1-3-5-6;3-2(4,5)1-6;1-2;;/h8-14,16,32H,3-7H2,1-2H3,(H,27,28,29);3,6,9-13,15,26,32H,4-5,7-8H2,1-2H3,(H,27,28,29);6,8H,1-5,7H2;1-5H2;1H;1-2H;1H2;1H/b;;;;;2-1+;;
InChIKeyXBCNIZFTESOJBU-ORVPXZGSSA-N
MW1284.38 g/mol
LogP13.41
Rot. Bonds13
About Cyclohexanone;cyclohexylhydrazine;2-[4-[[4-[1-cyclohexyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol;diazene;molecular hydrogen;2-[4-[[4-[1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol;2,2,2-trifluoroacetaldehyde;hydrate
Cyclohexanone;cyclohexylhydrazine;2-[4-[[4-[1-cyclohexyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol;diazene;molecular hydrogen;2-[4-[[4-[1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol;2,2,2-trifluoroacetaldehyde;hydrate (PubChem CID 162151845) has the molecular formula C59H82F9N15O7 and a molecular weight of 1284.38 g/mol. Its IUPAC name is cyclohexanone;cyclohexylhydrazine;2-[4-[[4-[1-cyclohexyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol;diazene;molecular hydrogen;2-[4-[[4-[1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol;2,2,2-trifluoroacetaldehyde;hydrate.
Molecular Properties
| Compound Name | Cyclohexanone;cyclohexylhydrazine;2-[4-[[4-[1-cyclohexyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol;diazene;molecular hydrogen;2-[4-[[4-[1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol;2,2,2-trifluoroacetaldehyde;hydrate |
|---|---|
| PubChem CID | 162151845 |
| Molecular Formula | C59H82F9N15O7 |
| Molecular Weight | 1284.38 g/mol |
| Exact Mass | 1283.64 |
| IUPAC Name | cyclohexanone;cyclohexylhydrazine;2-[4-[[4-[1-cyclohexyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol;diazene;molecular hydrogen;2-[4-[[4-[1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol;2,2,2-trifluoroacetaldehyde;hydrate |
| SMILES | CC(C)(O)c1cc(Nc2cc(Oc3cc(C(F)(F)F)nn3C3CCCCC3)ccn2)ccn1.CC(C)(O)c1cc(Nc2cc(Oc3cc(C(F)(F)F)nn3C3CCNCC3)ccn2)ccn1.NNC1CCCCC1.O.O=C1CCCCC1.O=CC(F)(F)F.[H]/N=N/[H].[H][H] |
| InChI | InChI=1S/C23H26F3N5O2.C22H25F3N6O2.C6H14N2.C6H10O.C2HF3O.H2N2.H2O.H2/c1-22(2,32)18-12-15(8-10-27-18)29-20-13-17(9-11-28-20)33-21-14-19(23(24,25)26)30-31(21)16-6-4-3-5-7-16;1-21(2,32)17-11-14(3-9-27-17)29-19-12-16(6-10-28-19)33-20-13-18(22(23,24)25)30-31(20)15-4-7-26-8-5-15;7-8-6-4-2-1-3-5-6;7-6-4-2-1-3-5-6;3-2(4,5)1-6;1-2;;/h8-14,16,32H,3-7H2,1-2H3,(H,27,28,29);3,6,9-13,15,26,32H,4-5,7-8H2,1-2H3,(H,27,28,29);6,8H,1-5,7H2;1-5H2;1H;1-2H;1H2;1H/b;;;;;2-1+;; |
| InChIKey | XBCNIZFTESOJBU-ORVPXZGSSA-N |
| XLogP | 13.41 |
| TPSA | 333.60 Ų |
| H-Bond Donors | 9 |
| H-Bond Acceptors | 21 |
| Rotatable Bonds | 13 |
| Heavy Atoms | 90 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1284.38 |
| LogP ≤ 5 | 13.41 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 21 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of Cyclohexanone;cyclohexylhydrazine;2-[4-[[4-[1-cyclohexyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol;diazene;molecular hydrogen;2-[4-[[4-[1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol;2,2,2-trifluoroacetaldehyde;hydrate?
The IUPAC name of Cyclohexanone;cyclohexylhydrazine;2-[4-[[4-[1-cyclohexyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol;diazene;molecular hydrogen;2-[4-[[4-[1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol;2,2,2-trifluoroacetaldehyde;hydrate (CID 162151845) is cyclohexanone;cyclohexylhydrazine;2-[4-[[4-[1-cyclohexyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol;diazene;molecular hydrogen;2-[4-[[4-[1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol;2,2,2-trifluoroacetaldehyde;hydrate.
What is the SMILES notation for Cyclohexanone;cyclohexylhydrazine;2-[4-[[4-[1-cyclohexyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol;diazene;molecular hydrogen;2-[4-[[4-[1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol;2,2,2-trifluoroacetaldehyde;hydrate?
The canonical SMILES for Cyclohexanone;cyclohexylhydrazine;2-[4-[[4-[1-cyclohexyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol;diazene;molecular hydrogen;2-[4-[[4-[1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol;2,2,2-trifluoroacetaldehyde;hydrate is CC(C)(O)c1cc(Nc2cc(Oc3cc(C(F)(F)F)nn3C3CCCCC3)ccn2)ccn1.CC(C)(O)c1cc(Nc2cc(Oc3cc(C(F)(F)F)nn3C3CCNCC3)ccn2)ccn1.NNC1CCCCC1.O.O=C1CCCCC1.O=CC(F)(F)F.[H]/N=N/[H].[H][H].
What is the InChIKey of Cyclohexanone;cyclohexylhydrazine;2-[4-[[4-[1-cyclohexyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol;diazene;molecular hydrogen;2-[4-[[4-[1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol;2,2,2-trifluoroacetaldehyde;hydrate?
The InChIKey is XBCNIZFTESOJBU-ORVPXZGSSA-N. The full InChI is InChI=1S/C23H26F3N5O2.C22H25F3N6O2.C6H14N2.C6H10O.C2HF3O.H2N2.H2O.H2/c1-22(2,32)18-12-15(8-10-27-18)29-20-13-17(9-11-28-20)33-21-14-19(23(24,25)26)30-31(21)16-6-4-3-5-7-16;1-21(2,32)17-11-14(3-9-27-17)29-19-12-16(6-10-28-19)33-20-13-18(22(23,24)25)30-31(20)15-4-7-26-8-5-15;7-8-6-4-2-1-3-5-6;7-6-4-2-1-3-5-6;3-2(4,5)1-6;1-2;;/h8-14,16,32H,3-7H2,1-2H3,(H,27,28,29);3,6,9-13,15,26,32H,4-5,7-8H2,1-2H3,(H,27,28,29);6,8H,1-5,7H2;1-5H2;1H;1-2H;1H2;1H/b;;;;;2-1+;;.
What are the key properties of Cyclohexanone;cyclohexylhydrazine;2-[4-[[4-[1-cyclohexyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol;diazene;molecular hydrogen;2-[4-[[4-[1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol;2,2,2-trifluoroacetaldehyde;hydrate?
Cyclohexanone;cyclohexylhydrazine;2-[4-[[4-[1-cyclohexyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol;diazene;molecular hydrogen;2-[4-[[4-[1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol;2,2,2-trifluoroacetaldehyde;hydrate has a molecular weight of 1284.38 g/mol, XLogP of 13.41, 13 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for Cyclohexanone;cyclohexylhydrazine;2-[4-[[4-[1-cyclohexyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol;diazene;molecular hydrogen;2-[4-[[4-[1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol;2,2,2-trifluoroacetaldehyde;hydrate is sourced from PubChem (CID 162151845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 162151845 — identifiers, structure, computed properties (public domain)
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