3-[[4-[3-(4-tert-butylcyclohexyl)-2-[3-[4-(trifluoromethoxy)phenyl]phenyl]imino-1,3-oxazolidin-4-yl]benzoyl]amino]propanoic acid

C36H40F3N3O5 — CID 67482668

About 3-[[4-[3-(4-tert-butylcyclohexyl)-2-[3-[4-(trifluoromethoxy)phenyl]phenyl]imino-1,3-oxazolidin-4-yl]benzoyl]amino]propanoic acid

3-[[4-[3-(4-tert-butylcyclohexyl)-2-[3-[4-(trifluoromethoxy)phenyl]phenyl]imino-1,3-oxazolidin-4-yl]benzoyl]amino]propanoic acid (PubChem CID 67482668) has the molecular formula C36H40F3N3O5 and a molecular weight of 651.73 g/mol. Its IUPAC name is 3-[[4-[3-(4-tert-butylcyclohexyl)-2-[3-[4-(trifluoromethoxy)phenyl]phenyl]imino-1,3-oxazolidin-4-yl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[3-(4-tert-butylcyclohexyl)-2-[3-[4-(trifluoromethoxy)phenyl]phenyl]imino-1,3-oxazolidin-4-yl]benzoyl]amino]propanoic acid
• PubChem CID: 67482668
• Molecular Formula: C36H40F3N3O5
• Molecular Weight: 651.73 g/mol
• Exact Mass: 651.29
• IUPAC Name: 3-[[4-[3-(4-tert-butylcyclohexyl)-2-[3-[4-(trifluoromethoxy)phenyl]phenyl]imino-1,3-oxazolidin-4-yl]benzoyl]amino]propanoic acid
• SMILES: CC(C)(C)C1CCC(N2/C(=N/c3cccc(-c4ccc(OC(F)(F)F)cc4)c3)OCC2c2ccc(C(=O)NCCC(=O)O)cc2)CC1
• InChI: InChI=1S/C36H40F3N3O5/c1-35(2,3)27-13-15-29(16-14-27)42-31(24-7-9-25(10-8-24)33(45)40-20-19-32(43)44)22-46-34(42)41-28-6-4-5-26(21-28)23-11-17-30(18-12-23)47-36(37,38)39/h4-12,17-18,21,27,29,31H,13-16,19-20,22H2,1-3H3,(H,40,45)(H,43,44)/b41-34-
• InChIKey: NVQKNQKMCGVOPK-HSRGEJEPSA-N
• XLogP: 8.12
• TPSA: 100.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.73
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3-(4-tert-butylcyclohexyl)-2-[3-[4-(trifluoromethoxy)phenyl]phenyl]imino-1,3-oxazolidin-4-yl]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[3-(4-tert-butylcyclohexyl)-2-[3-[4-(trifluoromethoxy)phenyl]phenyl]imino-1,3-oxazolidin-4-yl]benzoyl]amino]propanoic acid (CID 67482668) is 3-[[4-[3-(4-tert-butylcyclohexyl)-2-[3-[4-(trifluoromethoxy)phenyl]phenyl]imino-1,3-oxazolidin-4-yl]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-[3-(4-tert-butylcyclohexyl)-2-[3-[4-(trifluoromethoxy)phenyl]phenyl]imino-1,3-oxazolidin-4-yl]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[3-(4-tert-butylcyclohexyl)-2-[3-[4-(trifluoromethoxy)phenyl]phenyl]imino-1,3-oxazolidin-4-yl]benzoyl]amino]propanoic acid is CC(C)(C)C1CCC(N2/C(=N/c3cccc(-c4ccc(OC(F)(F)F)cc4)c3)OCC2c2ccc(C(=O)NCCC(=O)O)cc2)CC1.

What is the InChIKey of 3-[[4-[3-(4-tert-butylcyclohexyl)-2-[3-[4-(trifluoromethoxy)phenyl]phenyl]imino-1,3-oxazolidin-4-yl]benzoyl]amino]propanoic acid?

The InChIKey is NVQKNQKMCGVOPK-HSRGEJEPSA-N. The full InChI is InChI=1S/C36H40F3N3O5/c1-35(2,3)27-13-15-29(16-14-27)42-31(24-7-9-25(10-8-24)33(45)40-20-19-32(43)44)22-46-34(42)41-28-6-4-5-26(21-28)23-11-17-30(18-12-23)47-36(37,38)39/h4-12,17-18,21,27,29,31H,13-16,19-20,22H2,1-3H3,(H,40,45)(H,43,44)/b41-34-.

What are the key properties of 3-[[4-[3-(4-tert-butylcyclohexyl)-2-[3-[4-(trifluoromethoxy)phenyl]phenyl]imino-1,3-oxazolidin-4-yl]benzoyl]amino]propanoic acid?

3-[[4-[3-(4-tert-butylcyclohexyl)-2-[3-[4-(trifluoromethoxy)phenyl]phenyl]imino-1,3-oxazolidin-4-yl]benzoyl]amino]propanoic acid has a molecular weight of 651.73 g/mol, XLogP of 8.12, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[3-(4-tert-butylcyclohexyl)-2-[3-[4-(trifluoromethoxy)phenyl]phenyl]imino-1,3-oxazolidin-4-yl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 67482668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).