About N-[4-[4-(aminooxymethyl)piperidine-1-carboximidoyl]-2-fluorophenyl]-1-(3-fluoronaphthalen-2-yl)tetrazole-5-carboxamide
N-[4-[4-(aminooxymethyl)piperidine-1-carboximidoyl]-2-fluorophenyl]-1-(3-fluoronaphthalen-2-yl)tetrazole-5-carboxamide (PubChem CID 20595293) has the molecular formula C25H24F2N8O2
and a molecular weight of 506.52 g/mol. Its IUPAC name is N-[4-[4-(aminooxymethyl)piperidine-1-carboximidoyl]-2-fluorophenyl]-1-(3-fluoronaphthalen-2-yl)tetrazole-5-carboxamide.
Molecular Properties
| Compound Name | N-[4-[4-(aminooxymethyl)piperidine-1-carboximidoyl]-2-fluorophenyl]-1-(3-fluoronaphthalen-2-yl)tetrazole-5-carboxamide |
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| PubChem CID | 20595293 |
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| Molecular Formula | C25H24F2N8O2 |
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| Molecular Weight | 506.52 g/mol |
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| Exact Mass | 506.20 |
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| IUPAC Name | N-[4-[4-(aminooxymethyl)piperidine-1-carboximidoyl]-2-fluorophenyl]-1-(3-fluoronaphthalen-2-yl)tetrazole-5-carboxamide |
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| SMILES | [H]/N=C(/c1ccc(NC(=O)c2nnnn2-c2cc3ccccc3cc2F)c(F)c1)N1CCC(CON)CC1 |
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| InChI | InChI=1S/C25H24F2N8O2/c26-19-12-18(23(28)34-9-7-15(8-10-34)14-37-29)5-6-21(19)30-25(36)24-31-32-33-35(24)22-13-17-4-2-1-3-16(17)11-20(22)27/h1-6,11-13,15,28H,7-10,14,29H2,(H,30,36)/b28-23- |
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| InChIKey | AMWFCYWKHWKUSU-NFFVHWSESA-N |
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| XLogP | 3.27 |
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| TPSA | 135.04 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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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 | 506.52 |
| LogP ≤ 5 | 3.27 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[4-[4-(aminooxymethyl)piperidine-1-carboximidoyl]-2-fluorophenyl]-1-(3-fluoronaphthalen-2-yl)tetrazole-5-carboxamide?
The IUPAC name of N-[4-[4-(aminooxymethyl)piperidine-1-carboximidoyl]-2-fluorophenyl]-1-(3-fluoronaphthalen-2-yl)tetrazole-5-carboxamide (CID 20595293) is N-[4-[4-(aminooxymethyl)piperidine-1-carboximidoyl]-2-fluorophenyl]-1-(3-fluoronaphthalen-2-yl)tetrazole-5-carboxamide.
What is the SMILES notation for N-[4-[4-(aminooxymethyl)piperidine-1-carboximidoyl]-2-fluorophenyl]-1-(3-fluoronaphthalen-2-yl)tetrazole-5-carboxamide?
The canonical SMILES for N-[4-[4-(aminooxymethyl)piperidine-1-carboximidoyl]-2-fluorophenyl]-1-(3-fluoronaphthalen-2-yl)tetrazole-5-carboxamide is [H]/N=C(/c1ccc(NC(=O)c2nnnn2-c2cc3ccccc3cc2F)c(F)c1)N1CCC(CON)CC1.
What is the InChIKey of N-[4-[4-(aminooxymethyl)piperidine-1-carboximidoyl]-2-fluorophenyl]-1-(3-fluoronaphthalen-2-yl)tetrazole-5-carboxamide?
The InChIKey is AMWFCYWKHWKUSU-NFFVHWSESA-N. The full InChI is InChI=1S/C25H24F2N8O2/c26-19-12-18(23(28)34-9-7-15(8-10-34)14-37-29)5-6-21(19)30-25(36)24-31-32-33-35(24)22-13-17-4-2-1-3-16(17)11-20(22)27/h1-6,11-13,15,28H,7-10,14,29H2,(H,30,36)/b28-23-.
What are the key properties of N-[4-[4-(aminooxymethyl)piperidine-1-carboximidoyl]-2-fluorophenyl]-1-(3-fluoronaphthalen-2-yl)tetrazole-5-carboxamide?
N-[4-[4-(aminooxymethyl)piperidine-1-carboximidoyl]-2-fluorophenyl]-1-(3-fluoronaphthalen-2-yl)tetrazole-5-carboxamide has a molecular weight of 506.52 g/mol, XLogP of 3.27, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(aminooxymethyl)piperidine-1-carboximidoyl]-2-fluorophenyl]-1-(3-fluoronaphthalen-2-yl)tetrazole-5-carboxamide is sourced from PubChem (CID 20595293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).