About phenyl N-[3-(4-fluorophenyl)-3-pyridin-2-ylpropyl]-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]carbamate
phenyl N-[3-(4-fluorophenyl)-3-pyridin-2-ylpropyl]-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]carbamate (PubChem CID 70043606) has the molecular formula C28H29FN6O2
and a molecular weight of 500.58 g/mol. Its IUPAC name is phenyl N-[3-(4-fluorophenyl)-3-pyridin-2-ylpropyl]-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]carbamate.
Molecular Properties
| Compound Name | phenyl N-[3-(4-fluorophenyl)-3-pyridin-2-ylpropyl]-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]carbamate |
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| PubChem CID | 70043606 |
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| Molecular Formula | C28H29FN6O2 |
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| Molecular Weight | 500.58 g/mol |
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| Exact Mass | 500.23 |
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| IUPAC Name | phenyl N-[3-(4-fluorophenyl)-3-pyridin-2-ylpropyl]-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]carbamate |
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| SMILES | N/C(=N\CCCc1cnc[nH]1)N(CCC(c1ccc(F)cc1)c1ccccn1)C(=O)Oc1ccccc1 |
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| InChI | InChI=1S/C28H29FN6O2/c29-22-13-11-21(12-14-22)25(26-10-4-5-16-32-26)15-18-35(28(36)37-24-8-2-1-3-9-24)27(30)33-17-6-7-23-19-31-20-34-23/h1-5,8-14,16,19-20,25H,6-7,15,17-18H2,(H2,30,33)(H,31,34) |
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| InChIKey | GAUHEEPUXIMZTP-UHFFFAOYSA-N |
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| XLogP | 4.91 |
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| TPSA | 109.49 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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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 | 500.58 |
| LogP ≤ 5 | 4.91 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of phenyl N-[3-(4-fluorophenyl)-3-pyridin-2-ylpropyl]-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]carbamate?
The IUPAC name of phenyl N-[3-(4-fluorophenyl)-3-pyridin-2-ylpropyl]-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]carbamate (CID 70043606) is phenyl N-[3-(4-fluorophenyl)-3-pyridin-2-ylpropyl]-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]carbamate.
What is the SMILES notation for phenyl N-[3-(4-fluorophenyl)-3-pyridin-2-ylpropyl]-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]carbamate?
The canonical SMILES for phenyl N-[3-(4-fluorophenyl)-3-pyridin-2-ylpropyl]-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]carbamate is N/C(=N\CCCc1cnc[nH]1)N(CCC(c1ccc(F)cc1)c1ccccn1)C(=O)Oc1ccccc1.
What is the InChIKey of phenyl N-[3-(4-fluorophenyl)-3-pyridin-2-ylpropyl]-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]carbamate?
The InChIKey is GAUHEEPUXIMZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN6O2/c29-22-13-11-21(12-14-22)25(26-10-4-5-16-32-26)15-18-35(28(36)37-24-8-2-1-3-9-24)27(30)33-17-6-7-23-19-31-20-34-23/h1-5,8-14,16,19-20,25H,6-7,15,17-18H2,(H2,30,33)(H,31,34).
What are the key properties of phenyl N-[3-(4-fluorophenyl)-3-pyridin-2-ylpropyl]-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]carbamate?
phenyl N-[3-(4-fluorophenyl)-3-pyridin-2-ylpropyl]-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]carbamate has a molecular weight of 500.58 g/mol, XLogP of 4.91, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-[3-(4-fluorophenyl)-3-pyridin-2-ylpropyl]-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]carbamate is sourced from PubChem (CID 70043606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).