About 4-fluoro-N-[N-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N'-(2-propan-2-yloxyethyl)carbamimidoyl]cyclohexane-1-carboxamide
4-fluoro-N-[N-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N'-(2-propan-2-yloxyethyl)carbamimidoyl]cyclohexane-1-carboxamide (PubChem CID 140623061) has the molecular formula C22H39F2N5O2
and a molecular weight of 443.58 g/mol. Its IUPAC name is 4-fluoro-N-[N-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N'-(2-propan-2-yloxyethyl)carbamimidoyl]cyclohexane-1-carboxamide.
Molecular Properties
| Compound Name | 4-fluoro-N-[N-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N'-(2-propan-2-yloxyethyl)carbamimidoyl]cyclohexane-1-carboxamide |
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| PubChem CID | 140623061 |
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| Molecular Formula | C22H39F2N5O2 |
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| Molecular Weight | 443.58 g/mol |
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| Exact Mass | 443.31 |
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| IUPAC Name | 4-fluoro-N-[N-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N'-(2-propan-2-yloxyethyl)carbamimidoyl]cyclohexane-1-carboxamide |
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| SMILES | CC(C)OCC/N=C(\NC(=O)C1CCC(F)CC1)NC1CC(C2CCC(F)CC2)NN1 |
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| InChI | InChI=1S/C22H39F2N5O2/c1-14(2)31-12-11-25-22(27-21(30)16-5-9-18(24)10-6-16)26-20-13-19(28-29-20)15-3-7-17(23)8-4-15/h14-20,28-29H,3-13H2,1-2H3,(H2,25,26,27,30) |
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| InChIKey | OLUWDUBDKSETKY-UHFFFAOYSA-N |
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| XLogP | 2.72 |
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| TPSA | 86.78 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 443.58 |
| LogP ≤ 5 | 2.72 |
| H-Bond Donors ≤ 5 | 4 |
| 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 4-fluoro-N-[N-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N'-(2-propan-2-yloxyethyl)carbamimidoyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-fluoro-N-[N-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N'-(2-propan-2-yloxyethyl)carbamimidoyl]cyclohexane-1-carboxamide (CID 140623061) is 4-fluoro-N-[N-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N'-(2-propan-2-yloxyethyl)carbamimidoyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-fluoro-N-[N-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N'-(2-propan-2-yloxyethyl)carbamimidoyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-fluoro-N-[N-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N'-(2-propan-2-yloxyethyl)carbamimidoyl]cyclohexane-1-carboxamide is CC(C)OCC/N=C(\NC(=O)C1CCC(F)CC1)NC1CC(C2CCC(F)CC2)NN1.
What is the InChIKey of 4-fluoro-N-[N-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N'-(2-propan-2-yloxyethyl)carbamimidoyl]cyclohexane-1-carboxamide?
The InChIKey is OLUWDUBDKSETKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39F2N5O2/c1-14(2)31-12-11-25-22(27-21(30)16-5-9-18(24)10-6-16)26-20-13-19(28-29-20)15-3-7-17(23)8-4-15/h14-20,28-29H,3-13H2,1-2H3,(H2,25,26,27,30).
What are the key properties of 4-fluoro-N-[N-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N'-(2-propan-2-yloxyethyl)carbamimidoyl]cyclohexane-1-carboxamide?
4-fluoro-N-[N-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N'-(2-propan-2-yloxyethyl)carbamimidoyl]cyclohexane-1-carboxamide has a molecular weight of 443.58 g/mol, XLogP of 2.72, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[N-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N'-(2-propan-2-yloxyethyl)carbamimidoyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 140623061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).