About 4-chloro-N-[N'-(2-ethoxypropyl)-N-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3-fluorocyclohexane-1-carboxamide
4-chloro-N-[N'-(2-ethoxypropyl)-N-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3-fluorocyclohexane-1-carboxamide (PubChem CID 140623110) has the molecular formula C22H38ClF2N5O2
and a molecular weight of 478.03 g/mol. Its IUPAC name is 4-chloro-N-[N'-(2-ethoxypropyl)-N-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3-fluorocyclohexane-1-carboxamide.
Molecular Properties
| Compound Name | 4-chloro-N-[N'-(2-ethoxypropyl)-N-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3-fluorocyclohexane-1-carboxamide |
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| PubChem CID | 140623110 |
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| Molecular Formula | C22H38ClF2N5O2 |
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| Molecular Weight | 478.03 g/mol |
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| Exact Mass | 477.27 |
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| IUPAC Name | 4-chloro-N-[N'-(2-ethoxypropyl)-N-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3-fluorocyclohexane-1-carboxamide |
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| SMILES | CCOC(C)C/N=C(\NC(=O)C1CCC(Cl)C(F)C1)NC1CC(C2CCC(F)CC2)NN1 |
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| InChI | InChI=1S/C22H38ClF2N5O2/c1-3-32-13(2)12-26-22(28-21(31)15-6-9-17(23)18(25)10-15)27-20-11-19(29-30-20)14-4-7-16(24)8-5-14/h13-20,29-30H,3-12H2,1-2H3,(H2,26,27,28,31) |
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| InChIKey | HDIZVTYYXJHGSY-UHFFFAOYSA-N |
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| XLogP | 2.94 |
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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 | 32 |
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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 | 478.03 |
| LogP ≤ 5 | 2.94 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', '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-chloro-N-[N'-(2-ethoxypropyl)-N-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3-fluorocyclohexane-1-carboxamide?
The IUPAC name of 4-chloro-N-[N'-(2-ethoxypropyl)-N-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3-fluorocyclohexane-1-carboxamide (CID 140623110) is 4-chloro-N-[N'-(2-ethoxypropyl)-N-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3-fluorocyclohexane-1-carboxamide.
What is the SMILES notation for 4-chloro-N-[N'-(2-ethoxypropyl)-N-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3-fluorocyclohexane-1-carboxamide?
The canonical SMILES for 4-chloro-N-[N'-(2-ethoxypropyl)-N-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3-fluorocyclohexane-1-carboxamide is CCOC(C)C/N=C(\NC(=O)C1CCC(Cl)C(F)C1)NC1CC(C2CCC(F)CC2)NN1.
What is the InChIKey of 4-chloro-N-[N'-(2-ethoxypropyl)-N-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3-fluorocyclohexane-1-carboxamide?
The InChIKey is HDIZVTYYXJHGSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38ClF2N5O2/c1-3-32-13(2)12-26-22(28-21(31)15-6-9-17(23)18(25)10-15)27-20-11-19(29-30-20)14-4-7-16(24)8-5-14/h13-20,29-30H,3-12H2,1-2H3,(H2,26,27,28,31).
What are the key properties of 4-chloro-N-[N'-(2-ethoxypropyl)-N-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3-fluorocyclohexane-1-carboxamide?
4-chloro-N-[N'-(2-ethoxypropyl)-N-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3-fluorocyclohexane-1-carboxamide has a molecular weight of 478.03 g/mol, XLogP of 2.94, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[N'-(2-ethoxypropyl)-N-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3-fluorocyclohexane-1-carboxamide is sourced from PubChem (CID 140623110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).