About N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[[6-(4-methylpiperazin-1-yl)-2-pyridinyl]oxy]propan-1-amine
N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[[6-(4-methylpiperazin-1-yl)-2-pyridinyl]oxy]propan-1-amine (PubChem CID 10312380) has the molecular formula C35H38ClF3N4O
and a molecular weight of 623.16 g/mol. Its IUPAC name is N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[[6-(4-methylpiperazin-1-yl)-2-pyridinyl]oxy]propan-1-amine.
Molecular Properties
| Compound Name | N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[[6-(4-methylpiperazin-1-yl)-2-pyridinyl]oxy]propan-1-amine |
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| PubChem CID | 10312380 |
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| Molecular Formula | C35H38ClF3N4O |
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| Molecular Weight | 623.16 g/mol |
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| Exact Mass | 622.27 |
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| IUPAC Name | N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[[6-(4-methylpiperazin-1-yl)-2-pyridinyl]oxy]propan-1-amine |
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| SMILES | CN1CCN(c2cccc(OCCCN(Cc3cccc(C(F)(F)F)c3Cl)CC(c3ccccc3)c3ccccc3)n2)CC1 |
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| InChI | InChI=1S/C35H38ClF3N4O/c1-41-20-22-43(23-21-41)32-17-9-18-33(40-32)44-24-10-19-42(25-29-15-8-16-31(34(29)36)35(37,38)39)26-30(27-11-4-2-5-12-27)28-13-6-3-7-14-28/h2-9,11-18,30H,10,19-26H2,1H3 |
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| InChIKey | RVGUGEUPAINYHO-UHFFFAOYSA-N |
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| XLogP | 7.61 |
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| TPSA | 31.84 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 623.16 |
| LogP ≤ 5 | 7.61 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[[6-(4-methylpiperazin-1-yl)-2-pyridinyl]oxy]propan-1-amine?
The IUPAC name of N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[[6-(4-methylpiperazin-1-yl)-2-pyridinyl]oxy]propan-1-amine (CID 10312380) is N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[[6-(4-methylpiperazin-1-yl)-2-pyridinyl]oxy]propan-1-amine.
What is the SMILES notation for N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[[6-(4-methylpiperazin-1-yl)-2-pyridinyl]oxy]propan-1-amine?
The canonical SMILES for N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[[6-(4-methylpiperazin-1-yl)-2-pyridinyl]oxy]propan-1-amine is CN1CCN(c2cccc(OCCCN(Cc3cccc(C(F)(F)F)c3Cl)CC(c3ccccc3)c3ccccc3)n2)CC1.
What is the InChIKey of N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[[6-(4-methylpiperazin-1-yl)-2-pyridinyl]oxy]propan-1-amine?
The InChIKey is RVGUGEUPAINYHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38ClF3N4O/c1-41-20-22-43(23-21-41)32-17-9-18-33(40-32)44-24-10-19-42(25-29-15-8-16-31(34(29)36)35(37,38)39)26-30(27-11-4-2-5-12-27)28-13-6-3-7-14-28/h2-9,11-18,30H,10,19-26H2,1H3.
What are the key properties of N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[[6-(4-methylpiperazin-1-yl)-2-pyridinyl]oxy]propan-1-amine?
N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[[6-(4-methylpiperazin-1-yl)-2-pyridinyl]oxy]propan-1-amine has a molecular weight of 623.16 g/mol, XLogP of 7.61, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[[6-(4-methylpiperazin-1-yl)-2-pyridinyl]oxy]propan-1-amine is sourced from PubChem (CID 10312380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).