About N-[4-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]butyl]-N-pyridin-2-ylpyridin-2-amine
N-[4-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]butyl]-N-pyridin-2-ylpyridin-2-amine (PubChem CID 129185849) has the molecular formula C41H40ClF3N6O
and a molecular weight of 725.26 g/mol. Its IUPAC name is N-[4-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]butyl]-N-pyridin-2-ylpyridin-2-amine.
Molecular Properties
| Compound Name | N-[4-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]butyl]-N-pyridin-2-ylpyridin-2-amine |
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| PubChem CID | 129185849 |
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| Molecular Formula | C41H40ClF3N6O |
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| Molecular Weight | 725.26 g/mol |
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| Exact Mass | 724.29 |
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| IUPAC Name | N-[4-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]butyl]-N-pyridin-2-ylpyridin-2-amine |
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| SMILES | FC(F)(F)Oc1ccc(-c2cn(CCCCN(c3ccccn3)c3ccccn3)c3ccc(CN4CCN(Cc5ccccc5Cl)CC4)cc23)cc1 |
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| InChI | InChI=1S/C41H40ClF3N6O/c42-37-10-2-1-9-33(37)29-49-25-23-48(24-26-49)28-31-13-18-38-35(27-31)36(32-14-16-34(17-15-32)52-41(43,44)45)30-50(38)21-7-8-22-51(39-11-3-5-19-46-39)40-12-4-6-20-47-40/h1-6,9-20,27,30H,7-8,21-26,28-29H2 |
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| InChIKey | FEEFDHJARSBQHW-UHFFFAOYSA-N |
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| XLogP | 9.59 |
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| TPSA | 49.66 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 52 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 725.26 |
| LogP ≤ 5 | 9.59 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Analyze N-[4-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]butyl]-N-pyridin-2-ylpyridin-2-amine with MolForge
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Frequently Asked Questions
What is the IUPAC name of N-[4-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]butyl]-N-pyridin-2-ylpyridin-2-amine?
The IUPAC name of N-[4-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]butyl]-N-pyridin-2-ylpyridin-2-amine (CID 129185849) is N-[4-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]butyl]-N-pyridin-2-ylpyridin-2-amine.
What is the SMILES notation for N-[4-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]butyl]-N-pyridin-2-ylpyridin-2-amine?
The canonical SMILES for N-[4-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]butyl]-N-pyridin-2-ylpyridin-2-amine is FC(F)(F)Oc1ccc(-c2cn(CCCCN(c3ccccn3)c3ccccn3)c3ccc(CN4CCN(Cc5ccccc5Cl)CC4)cc23)cc1.
What is the InChIKey of N-[4-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]butyl]-N-pyridin-2-ylpyridin-2-amine?
The InChIKey is FEEFDHJARSBQHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40ClF3N6O/c42-37-10-2-1-9-33(37)29-49-25-23-48(24-26-49)28-31-13-18-38-35(27-31)36(32-14-16-34(17-15-32)52-41(43,44)45)30-50(38)21-7-8-22-51(39-11-3-5-19-46-39)40-12-4-6-20-47-40/h1-6,9-20,27,30H,7-8,21-26,28-29H2.
What are the key properties of N-[4-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]butyl]-N-pyridin-2-ylpyridin-2-amine?
N-[4-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]butyl]-N-pyridin-2-ylpyridin-2-amine has a molecular weight of 725.26 g/mol, XLogP of 9.59, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]butyl]-N-pyridin-2-ylpyridin-2-amine is sourced from PubChem (CID 129185849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).