5-[(3R)-3-fluorohexoxy]-2-[4-[6-[2,2,3,3-tetrafluoro-3-(1,1,2,2,2-pentafluoroethoxy)propoxy]hexyl]phenyl]pyrimidine

C27H32F10N2O3 — CID 54520035

About 5-[(3R)-3-fluorohexoxy]-2-[4-[6-[2,2,3,3-tetrafluoro-3-(1,1,2,2,2-pentafluoroethoxy)propoxy]hexyl]phenyl]pyrimidine

5-[(3R)-3-fluorohexoxy]-2-[4-[6-[2,2,3,3-tetrafluoro-3-(1,1,2,2,2-pentafluoroethoxy)propoxy]hexyl]phenyl]pyrimidine (PubChem CID 54520035) has the molecular formula C27H32F10N2O3 and a molecular weight of 622.54 g/mol. Its IUPAC name is 5-[(3R)-3-fluorohexoxy]-2-[4-[6-[2,2,3,3-tetrafluoro-3-(1,1,2,2,2-pentafluoroethoxy)propoxy]hexyl]phenyl]pyrimidine.

Molecular Properties

• Compound Name: 5-[(3R)-3-fluorohexoxy]-2-[4-[6-[2,2,3,3-tetrafluoro-3-(1,1,2,2,2-pentafluoroethoxy)propoxy]hexyl]phenyl]pyrimidine
• PubChem CID: 54520035
• Molecular Formula: C27H32F10N2O3
• Molecular Weight: 622.54 g/mol
• Exact Mass: 622.23
• IUPAC Name: 5-[(3R)-3-fluorohexoxy]-2-[4-[6-[2,2,3,3-tetrafluoro-3-(1,1,2,2,2-pentafluoroethoxy)propoxy]hexyl]phenyl]pyrimidine
• SMILES: CCC[C@@H](F)CCOc1cnc(-c2ccc(CCCCCCOCC(F)(F)C(F)(F)OC(F)(F)C(F)(F)F)cc2)nc1
• InChI: InChI=1S/C27H32F10N2O3/c1-2-7-21(28)13-15-41-22-16-38-23(39-17-22)20-11-9-19(10-12-20)8-5-3-4-6-14-40-18-24(29,30)26(34,35)42-27(36,37)25(31,32)33/h9-12,16-17,21H,2-8,13-15,18H2,1H3/t21-/m1/s1
• InChIKey: YPDPAKMKSBOEGY-OAQYLSRUSA-N
• XLogP: 8.57
• TPSA: 53.47 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 19
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.54
LogP ≤ 5	8.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-3-fluorohexoxy]-2-[4-[6-[2,2,3,3-tetrafluoro-3-(1,1,2,2,2-pentafluoroethoxy)propoxy]hexyl]phenyl]pyrimidine?

The IUPAC name of 5-[(3R)-3-fluorohexoxy]-2-[4-[6-[2,2,3,3-tetrafluoro-3-(1,1,2,2,2-pentafluoroethoxy)propoxy]hexyl]phenyl]pyrimidine (CID 54520035) is 5-[(3R)-3-fluorohexoxy]-2-[4-[6-[2,2,3,3-tetrafluoro-3-(1,1,2,2,2-pentafluoroethoxy)propoxy]hexyl]phenyl]pyrimidine.

What is the SMILES notation for 5-[(3R)-3-fluorohexoxy]-2-[4-[6-[2,2,3,3-tetrafluoro-3-(1,1,2,2,2-pentafluoroethoxy)propoxy]hexyl]phenyl]pyrimidine?

The canonical SMILES for 5-[(3R)-3-fluorohexoxy]-2-[4-[6-[2,2,3,3-tetrafluoro-3-(1,1,2,2,2-pentafluoroethoxy)propoxy]hexyl]phenyl]pyrimidine is CCC[C@@H](F)CCOc1cnc(-c2ccc(CCCCCCOCC(F)(F)C(F)(F)OC(F)(F)C(F)(F)F)cc2)nc1.

What is the InChIKey of 5-[(3R)-3-fluorohexoxy]-2-[4-[6-[2,2,3,3-tetrafluoro-3-(1,1,2,2,2-pentafluoroethoxy)propoxy]hexyl]phenyl]pyrimidine?

The InChIKey is YPDPAKMKSBOEGY-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H32F10N2O3/c1-2-7-21(28)13-15-41-22-16-38-23(39-17-22)20-11-9-19(10-12-20)8-5-3-4-6-14-40-18-24(29,30)26(34,35)42-27(36,37)25(31,32)33/h9-12,16-17,21H,2-8,13-15,18H2,1H3/t21-/m1/s1.

What are the key properties of 5-[(3R)-3-fluorohexoxy]-2-[4-[6-[2,2,3,3-tetrafluoro-3-(1,1,2,2,2-pentafluoroethoxy)propoxy]hexyl]phenyl]pyrimidine?

5-[(3R)-3-fluorohexoxy]-2-[4-[6-[2,2,3,3-tetrafluoro-3-(1,1,2,2,2-pentafluoroethoxy)propoxy]hexyl]phenyl]pyrimidine has a molecular weight of 622.54 g/mol, XLogP of 8.57, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3R)-3-fluorohexoxy]-2-[4-[6-[2,2,3,3-tetrafluoro-3-(1,1,2,2,2-pentafluoroethoxy)propoxy]hexyl]phenyl]pyrimidine is sourced from PubChem (CID 54520035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).