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

C29H28F6N2O4 — CID 170080585

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

[(2S)-1,1,1-trifluoropropan-2-yl] 5-[4-[5-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonyl-2-pyridinyl]phenyl]pyridine-2-carboxylate (PubChem CID 170080585) has the molecular formula C29H28F6N2O4 and a molecular weight of 582.54 g/mol. Its IUPAC name is [(2S)-1,1,1-trifluoropropan-2-yl] 5-[4-[5-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonyl-2-pyridinyl]phenyl]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: [(2S)-1,1,1-trifluoropropan-2-yl] 5-[4-[5-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonyl-2-pyridinyl]phenyl]pyridine-2-carboxylate
• PubChem CID: 170080585
• Molecular Formula: C29H28F6N2O4
• Molecular Weight: 582.54 g/mol
• Exact Mass: 582.20
• IUPAC Name: [(2S)-1,1,1-trifluoropropan-2-yl] 5-[4-[5-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonyl-2-pyridinyl]phenyl]pyridine-2-carboxylate
• SMILES: CCCCCC[C@H](OC(=O)c1ccc(-c2ccc(-c3ccc(C(=O)O[C@@H](C)C(F)(F)F)nc3)cc2)nc1)C(F)(F)F
• InChI: InChI=1S/C29H28F6N2O4/c1-3-4-5-6-7-25(29(33,34)35)41-26(38)22-13-14-23(36-17-22)20-10-8-19(9-11-20)21-12-15-24(37-16-21)27(39)40-18(2)28(30,31)32/h8-18,25H,3-7H2,1-2H3/t18-,25-/m0/s1
• InChIKey: FBYQLGRXWVGZDA-BVZFJXPGSA-N
• XLogP: 7.98
• TPSA: 78.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.54
LogP ≤ 5	7.98
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-trifluoropropan-2-yl] 5-[4-[5-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonyl-2-pyridinyl]phenyl]pyridine-2-carboxylate?

The IUPAC name of [(2S)-1,1,1-trifluoropropan-2-yl] 5-[4-[5-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonyl-2-pyridinyl]phenyl]pyridine-2-carboxylate (CID 170080585) is [(2S)-1,1,1-trifluoropropan-2-yl] 5-[4-[5-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonyl-2-pyridinyl]phenyl]pyridine-2-carboxylate.

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

The canonical SMILES for [(2S)-1,1,1-trifluoropropan-2-yl] 5-[4-[5-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonyl-2-pyridinyl]phenyl]pyridine-2-carboxylate is CCCCCC[C@H](OC(=O)c1ccc(-c2ccc(-c3ccc(C(=O)O[C@@H](C)C(F)(F)F)nc3)cc2)nc1)C(F)(F)F.

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

The InChIKey is FBYQLGRXWVGZDA-BVZFJXPGSA-N. The full InChI is InChI=1S/C29H28F6N2O4/c1-3-4-5-6-7-25(29(33,34)35)41-26(38)22-13-14-23(36-17-22)20-10-8-19(9-11-20)21-12-15-24(37-16-21)27(39)40-18(2)28(30,31)32/h8-18,25H,3-7H2,1-2H3/t18-,25-/m0/s1.

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

[(2S)-1,1,1-trifluoropropan-2-yl] 5-[4-[5-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonyl-2-pyridinyl]phenyl]pyridine-2-carboxylate has a molecular weight of 582.54 g/mol, XLogP of 7.98, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1,1,1-trifluoropropan-2-yl] 5-[4-[5-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonyl-2-pyridinyl]phenyl]pyridine-2-carboxylate is sourced from PubChem (CID 170080585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).