[(2R)-1,1,1-trifluorooctan-2-yl] 4-[5-[3-fluoro-4-(2-fluorooctoxy)phenyl]pyrimidin-2-yl]benzoate

C33H39F5N2O3 — CID 70191677

About [(2R)-1,1,1-trifluorooctan-2-yl] 4-[5-[3-fluoro-4-(2-fluorooctoxy)phenyl]pyrimidin-2-yl]benzoate

[(2R)-1,1,1-trifluorooctan-2-yl] 4-[5-[3-fluoro-4-(2-fluorooctoxy)phenyl]pyrimidin-2-yl]benzoate (PubChem CID 70191677) has the molecular formula C33H39F5N2O3 and a molecular weight of 606.68 g/mol. Its IUPAC name is [(2R)-1,1,1-trifluorooctan-2-yl] 4-[5-[3-fluoro-4-(2-fluorooctoxy)phenyl]pyrimidin-2-yl]benzoate.

Molecular Properties

• Compound Name: [(2R)-1,1,1-trifluorooctan-2-yl] 4-[5-[3-fluoro-4-(2-fluorooctoxy)phenyl]pyrimidin-2-yl]benzoate
• PubChem CID: 70191677
• Molecular Formula: C33H39F5N2O3
• Molecular Weight: 606.68 g/mol
• Exact Mass: 606.29
• IUPAC Name: [(2R)-1,1,1-trifluorooctan-2-yl] 4-[5-[3-fluoro-4-(2-fluorooctoxy)phenyl]pyrimidin-2-yl]benzoate
• SMILES: CCCCCCC(F)COc1ccc(-c2cnc(-c3ccc(C(=O)O[C@H](CCCCCC)C(F)(F)F)cc3)nc2)cc1F
• InChI: InChI=1S/C33H39F5N2O3/c1-3-5-7-9-11-27(34)22-42-29-18-17-25(19-28(29)35)26-20-39-31(40-21-26)23-13-15-24(16-14-23)32(41)43-30(33(36,37)38)12-10-8-6-4-2/h13-21,27,30H,3-12,22H2,1-2H3/t27?,30-/m1/s1
• InChIKey: JGVZBPSIGBNHMU-DINWUYGQSA-N
• XLogP: 9.70
• TPSA: 61.31 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.68
LogP ≤ 5	9.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-1,1,1-trifluorooctan-2-yl] 4-[5-[3-fluoro-4-(2-fluorooctoxy)phenyl]pyrimidin-2-yl]benzoate?

The IUPAC name of [(2R)-1,1,1-trifluorooctan-2-yl] 4-[5-[3-fluoro-4-(2-fluorooctoxy)phenyl]pyrimidin-2-yl]benzoate (CID 70191677) is [(2R)-1,1,1-trifluorooctan-2-yl] 4-[5-[3-fluoro-4-(2-fluorooctoxy)phenyl]pyrimidin-2-yl]benzoate.

What is the SMILES notation for [(2R)-1,1,1-trifluorooctan-2-yl] 4-[5-[3-fluoro-4-(2-fluorooctoxy)phenyl]pyrimidin-2-yl]benzoate?

The canonical SMILES for [(2R)-1,1,1-trifluorooctan-2-yl] 4-[5-[3-fluoro-4-(2-fluorooctoxy)phenyl]pyrimidin-2-yl]benzoate is CCCCCCC(F)COc1ccc(-c2cnc(-c3ccc(C(=O)O[C@H](CCCCCC)C(F)(F)F)cc3)nc2)cc1F.

What is the InChIKey of [(2R)-1,1,1-trifluorooctan-2-yl] 4-[5-[3-fluoro-4-(2-fluorooctoxy)phenyl]pyrimidin-2-yl]benzoate?

The InChIKey is JGVZBPSIGBNHMU-DINWUYGQSA-N. The full InChI is InChI=1S/C33H39F5N2O3/c1-3-5-7-9-11-27(34)22-42-29-18-17-25(19-28(29)35)26-20-39-31(40-21-26)23-13-15-24(16-14-23)32(41)43-30(33(36,37)38)12-10-8-6-4-2/h13-21,27,30H,3-12,22H2,1-2H3/t27?,30-/m1/s1.

What are the key properties of [(2R)-1,1,1-trifluorooctan-2-yl] 4-[5-[3-fluoro-4-(2-fluorooctoxy)phenyl]pyrimidin-2-yl]benzoate?

[(2R)-1,1,1-trifluorooctan-2-yl] 4-[5-[3-fluoro-4-(2-fluorooctoxy)phenyl]pyrimidin-2-yl]benzoate has a molecular weight of 606.68 g/mol, XLogP of 9.70, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1,1,1-trifluorooctan-2-yl] 4-[5-[3-fluoro-4-(2-fluorooctoxy)phenyl]pyrimidin-2-yl]benzoate is sourced from PubChem (CID 70191677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).