N-[3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-ethyl-1,3-oxazolidine-5-carboxamide

C₁₉H₂₉ClFN₃O₄ — CID 155790497

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
• PubChem CID: 155790497
• Molecular Formula: C₁₉H₂₉ClFN₃O₄
• Molecular Weight: 417.91 g/mol
• Exact Mass: 417.18
• IUPAC Name: N-[3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-ethyl-1,3-oxazolidine-5-carboxamide
• SMILES: CCC1NCC(C(=O)NC23CC(NC(=O)COC4CCC(Cl)C(F)C4)(C2)C3)O1
• 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)
• InChIKey: NBVBJNLQDGUEIN-UHFFFAOYSA-N
• XLogP: 1.13
• TPSA: 88.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
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'}

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).

Sources

• PubChem CID 155790497 — identifiers, structure, computed properties (public domain)

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