About N-[(2-methoxynaphthalen-1-yl)methyl]-1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
N-[(2-methoxynaphthalen-1-yl)methyl]-1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 46880199) has the molecular formula C27H28F3N5O2
and a molecular weight of 511.55 g/mol. Its IUPAC name is N-[(2-methoxynaphthalen-1-yl)methyl]-1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
Molecular Properties
| Compound Name | N-[(2-methoxynaphthalen-1-yl)methyl]-1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide |
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| PubChem CID | 46880199 |
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| Molecular Formula | C27H28F3N5O2 |
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| Molecular Weight | 511.55 g/mol |
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| Exact Mass | 511.22 |
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| IUPAC Name | N-[(2-methoxynaphthalen-1-yl)methyl]-1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide |
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| SMILES | CNCCNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)NCc2c(OC)ccc3ccccc23)c1 |
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| InChI | InChI=1S/C27H28F3N5O2/c1-31-12-13-32-16-18-6-5-8-20(14-18)35-23(15-25(34-35)27(28,29)30)26(36)33-17-22-21-9-4-3-7-19(21)10-11-24(22)37-2/h3-11,14-15,31-32H,12-13,16-17H2,1-2H3,(H,33,36) |
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| InChIKey | FRELWJNLIPWVFB-UHFFFAOYSA-N |
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| XLogP | 4.29 |
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| TPSA | 80.21 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 511.55 |
| LogP ≤ 5 | 4.29 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
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-methoxynaphthalen-1-yl)methyl]-1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of N-[(2-methoxynaphthalen-1-yl)methyl]-1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 46880199) is N-[(2-methoxynaphthalen-1-yl)methyl]-1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-[(2-methoxynaphthalen-1-yl)methyl]-1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for N-[(2-methoxynaphthalen-1-yl)methyl]-1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is CNCCNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)NCc2c(OC)ccc3ccccc23)c1.
What is the InChIKey of N-[(2-methoxynaphthalen-1-yl)methyl]-1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is FRELWJNLIPWVFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N5O2/c1-31-12-13-32-16-18-6-5-8-20(14-18)35-23(15-25(34-35)27(28,29)30)26(36)33-17-22-21-9-4-3-7-19(21)10-11-24(22)37-2/h3-11,14-15,31-32H,12-13,16-17H2,1-2H3,(H,33,36).
What are the key properties of N-[(2-methoxynaphthalen-1-yl)methyl]-1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
N-[(2-methoxynaphthalen-1-yl)methyl]-1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 511.55 g/mol, XLogP of 4.29, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxynaphthalen-1-yl)methyl]-1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 46880199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).