(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[3-[4-[(3-isocyanooxetan-3-yl)methoxy]phenyl]-1-bicyclo[1.1.1]pentanyl]-3-(tetrazol-1-yl)propan-2-ol

C26H23F4N5O3 — CID 171759627

About (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[3-[4-[(3-isocyanooxetan-3-yl)methoxy]phenyl]-1-bicyclo[1.1.1]pentanyl]-3-(tetrazol-1-yl)propan-2-ol

(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[3-[4-[(3-isocyanooxetan-3-yl)methoxy]phenyl]-1-bicyclo[1.1.1]pentanyl]-3-(tetrazol-1-yl)propan-2-ol (PubChem CID 171759627) has the molecular formula C26H23F4N5O3 and a molecular weight of 529.49 g/mol. Its IUPAC name is (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[3-[4-[(3-isocyanooxetan-3-yl)methoxy]phenyl]-1-bicyclo[1.1.1]pentanyl]-3-(tetrazol-1-yl)propan-2-ol.

Molecular Properties

• Compound Name: (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[3-[4-[(3-isocyanooxetan-3-yl)methoxy]phenyl]-1-bicyclo[1.1.1]pentanyl]-3-(tetrazol-1-yl)propan-2-ol
• PubChem CID: 171759627
• Molecular Formula: C26H23F4N5O3
• Molecular Weight: 529.49 g/mol
• Exact Mass: 529.17
• IUPAC Name: (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[3-[4-[(3-isocyanooxetan-3-yl)methoxy]phenyl]-1-bicyclo[1.1.1]pentanyl]-3-(tetrazol-1-yl)propan-2-ol
• SMILES: [C-]#[N+]C1(COc2ccc(C34CC(C(F)(F)[C@](O)(Cn5cnnn5)c5ccc(F)cc5F)(C3)C4)cc2)COC1
• InChI: InChI=1S/C26H23F4N5O3/c1-31-24(13-37-14-24)15-38-19-5-2-17(3-6-19)22-9-23(10-22,11-22)26(29,30)25(36,12-35-16-32-33-34-35)20-7-4-18(27)8-21(20)28/h2-8,16,36H,9-15H2/t22?,23?,25-/m0/s1
• InChIKey: PEPAQQVSWKFIOV-RVMZIBIISA-N
• XLogP: 3.66
• TPSA: 86.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.49
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[3-[4-[(3-isocyanooxetan-3-yl)methoxy]phenyl]-1-bicyclo[1.1.1]pentanyl]-3-(tetrazol-1-yl)propan-2-ol?

The IUPAC name of (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[3-[4-[(3-isocyanooxetan-3-yl)methoxy]phenyl]-1-bicyclo[1.1.1]pentanyl]-3-(tetrazol-1-yl)propan-2-ol (CID 171759627) is (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[3-[4-[(3-isocyanooxetan-3-yl)methoxy]phenyl]-1-bicyclo[1.1.1]pentanyl]-3-(tetrazol-1-yl)propan-2-ol.

What is the SMILES notation for (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[3-[4-[(3-isocyanooxetan-3-yl)methoxy]phenyl]-1-bicyclo[1.1.1]pentanyl]-3-(tetrazol-1-yl)propan-2-ol?

The canonical SMILES for (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[3-[4-[(3-isocyanooxetan-3-yl)methoxy]phenyl]-1-bicyclo[1.1.1]pentanyl]-3-(tetrazol-1-yl)propan-2-ol is [C-]#[N+]C1(COc2ccc(C34CC(C(F)(F)[C@](O)(Cn5cnnn5)c5ccc(F)cc5F)(C3)C4)cc2)COC1.

What is the InChIKey of (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[3-[4-[(3-isocyanooxetan-3-yl)methoxy]phenyl]-1-bicyclo[1.1.1]pentanyl]-3-(tetrazol-1-yl)propan-2-ol?

The InChIKey is PEPAQQVSWKFIOV-RVMZIBIISA-N. The full InChI is InChI=1S/C26H23F4N5O3/c1-31-24(13-37-14-24)15-38-19-5-2-17(3-6-19)22-9-23(10-22,11-22)26(29,30)25(36,12-35-16-32-33-34-35)20-7-4-18(27)8-21(20)28/h2-8,16,36H,9-15H2/t22?,23?,25-/m0/s1.

What are the key properties of (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[3-[4-[(3-isocyanooxetan-3-yl)methoxy]phenyl]-1-bicyclo[1.1.1]pentanyl]-3-(tetrazol-1-yl)propan-2-ol?

(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[3-[4-[(3-isocyanooxetan-3-yl)methoxy]phenyl]-1-bicyclo[1.1.1]pentanyl]-3-(tetrazol-1-yl)propan-2-ol has a molecular weight of 529.49 g/mol, XLogP of 3.66, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[3-[4-[(3-isocyanooxetan-3-yl)methoxy]phenyl]-1-bicyclo[1.1.1]pentanyl]-3-(tetrazol-1-yl)propan-2-ol is sourced from PubChem (CID 171759627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).