About N-[3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-ethyl-1,3-oxazolidine-5-carboxamide
N-[3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-ethyl-1,3-oxazolidine-5-carboxamide (PubChem CID 155790497) has the molecular formula C19H29ClFN3O4
and a molecular weight of 417.91 g/mol. Its IUPAC name is N-[3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-ethyl-1,3-oxazolidine-5-carboxamide.
Molecular Properties
| Compound Name | N-[3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-ethyl-1,3-oxazolidine-5-carboxamide |
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| PubChem CID | 155790497 |
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| Molecular Formula | C19H29ClFN3O4 |
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| Molecular Weight | 417.91 g/mol |
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| Exact Mass | 417.18 |
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| IUPAC Name | N-[3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-ethyl-1,3-oxazolidine-5-carboxamide |
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| SMILES | CCC1NCC(C(=O)NC23CC(NC(=O)COC4CCC(Cl)C(F)C4)(C2)C3)O1 |
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| InChI | InChI=1S/C19H29ClFN3O4/c1-2-16-22-6-14(28-16)17(26)24-19-8-18(9-19,10-19)23-15(25)7-27-11-3-4-12(20)13(21)5-11/h11-14,16,22H,2-10H2,1H3,(H,23,25)(H,24,26) |
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| InChIKey | NBVBJNLQDGUEIN-UHFFFAOYSA-N |
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| XLogP | 1.13 |
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| TPSA | 88.69 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 28 |
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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 | 417.91 |
| LogP ≤ 5 | 1.13 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-ethyl-1,3-oxazolidine-5-carboxamide?
The IUPAC name of N-[3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-ethyl-1,3-oxazolidine-5-carboxamide (CID 155790497) is N-[3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-ethyl-1,3-oxazolidine-5-carboxamide.
What is the SMILES notation for N-[3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-ethyl-1,3-oxazolidine-5-carboxamide?
The canonical SMILES for N-[3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-ethyl-1,3-oxazolidine-5-carboxamide is CCC1NCC(C(=O)NC23CC(NC(=O)COC4CCC(Cl)C(F)C4)(C2)C3)O1.
What is the InChIKey of N-[3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-ethyl-1,3-oxazolidine-5-carboxamide?
The InChIKey is NBVBJNLQDGUEIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29ClFN3O4/c1-2-16-22-6-14(28-16)17(26)24-19-8-18(9-19,10-19)23-15(25)7-27-11-3-4-12(20)13(21)5-11/h11-14,16,22H,2-10H2,1H3,(H,23,25)(H,24,26).
What are the key properties of N-[3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-ethyl-1,3-oxazolidine-5-carboxamide?
N-[3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-ethyl-1,3-oxazolidine-5-carboxamide has a molecular weight of 417.91 g/mol, XLogP of 1.13, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-ethyl-1,3-oxazolidine-5-carboxamide is sourced from PubChem (CID 155790497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).