[(2S)-1,1,1-trifluorooctan-2-yl] 5-[4-[6-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonyl-3-pyridinyl]phenyl]pyridine-2-carboxylate

C34H38F6N2O4 — CID 169018233

About [(2S)-1,1,1-trifluorooctan-2-yl] 5-[4-[6-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonyl-3-pyridinyl]phenyl]pyridine-2-carboxylate

[(2S)-1,1,1-trifluorooctan-2-yl] 5-[4-[6-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonyl-3-pyridinyl]phenyl]pyridine-2-carboxylate (PubChem CID 169018233) has the molecular formula C34H38F6N2O4 and a molecular weight of 652.68 g/mol. Its IUPAC name is [(2S)-1,1,1-trifluorooctan-2-yl] 5-[4-[6-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonyl-3-pyridinyl]phenyl]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: [(2S)-1,1,1-trifluorooctan-2-yl] 5-[4-[6-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonyl-3-pyridinyl]phenyl]pyridine-2-carboxylate
• PubChem CID: 169018233
• Molecular Formula: C34H38F6N2O4
• Molecular Weight: 652.68 g/mol
• Exact Mass: 652.27
• IUPAC Name: [(2S)-1,1,1-trifluorooctan-2-yl] 5-[4-[6-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonyl-3-pyridinyl]phenyl]pyridine-2-carboxylate
• SMILES: CCCCCC[C@H](OC(=O)c1ccc(-c2ccc(-c3ccc(C(=O)O[C@@H](CCCCCC)C(F)(F)F)nc3)cc2)cn1)C(F)(F)F
• InChI: InChI=1S/C34H38F6N2O4/c1-3-5-7-9-11-29(33(35,36)37)45-31(43)27-19-17-25(21-41-27)23-13-15-24(16-14-23)26-18-20-28(42-22-26)32(44)46-30(34(38,39)40)12-10-8-6-4-2/h13-22,29-30H,3-12H2,1-2H3/t29-,30-/m0/s1
• InChIKey: SBNPYUHKLZRBLX-KYJUHHDHSA-N
• XLogP: 9.93
• TPSA: 78.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.68
LogP ≤ 5	9.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-1,1,1-trifluorooctan-2-yl] 5-[4-[6-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonyl-3-pyridinyl]phenyl]pyridine-2-carboxylate?

The IUPAC name of [(2S)-1,1,1-trifluorooctan-2-yl] 5-[4-[6-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonyl-3-pyridinyl]phenyl]pyridine-2-carboxylate (CID 169018233) is [(2S)-1,1,1-trifluorooctan-2-yl] 5-[4-[6-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonyl-3-pyridinyl]phenyl]pyridine-2-carboxylate.

What is the SMILES notation for [(2S)-1,1,1-trifluorooctan-2-yl] 5-[4-[6-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonyl-3-pyridinyl]phenyl]pyridine-2-carboxylate?

The canonical SMILES for [(2S)-1,1,1-trifluorooctan-2-yl] 5-[4-[6-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonyl-3-pyridinyl]phenyl]pyridine-2-carboxylate is CCCCCC[C@H](OC(=O)c1ccc(-c2ccc(-c3ccc(C(=O)O[C@@H](CCCCCC)C(F)(F)F)nc3)cc2)cn1)C(F)(F)F.

What is the InChIKey of [(2S)-1,1,1-trifluorooctan-2-yl] 5-[4-[6-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonyl-3-pyridinyl]phenyl]pyridine-2-carboxylate?

The InChIKey is SBNPYUHKLZRBLX-KYJUHHDHSA-N. The full InChI is InChI=1S/C34H38F6N2O4/c1-3-5-7-9-11-29(33(35,36)37)45-31(43)27-19-17-25(21-41-27)23-13-15-24(16-14-23)26-18-20-28(42-22-26)32(44)46-30(34(38,39)40)12-10-8-6-4-2/h13-22,29-30H,3-12H2,1-2H3/t29-,30-/m0/s1.

What are the key properties of [(2S)-1,1,1-trifluorooctan-2-yl] 5-[4-[6-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonyl-3-pyridinyl]phenyl]pyridine-2-carboxylate?

[(2S)-1,1,1-trifluorooctan-2-yl] 5-[4-[6-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonyl-3-pyridinyl]phenyl]pyridine-2-carboxylate has a molecular weight of 652.68 g/mol, XLogP of 9.93, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1,1,1-trifluorooctan-2-yl] 5-[4-[6-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonyl-3-pyridinyl]phenyl]pyridine-2-carboxylate is sourced from PubChem (CID 169018233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).