[[4-[2-[5-[[2-[5-[difluoro(phosphanyl)methyl]-1H-imidazol-2-yl]-4-pyridinyl]oxy]-1-methylbenzimidazol-2-yl]ethyl]phenyl]-difluoromethyl]phosphane

C26H23F4N5OP2 — CID 163704408

About [[4-[2-[5-[[2-[5-[difluoro(phosphanyl)methyl]-1H-imidazol-2-yl]-4-pyridinyl]oxy]-1-methylbenzimidazol-2-yl]ethyl]phenyl]-difluoromethyl]phosphane

[[4-[2-[5-[[2-[5-[difluoro(phosphanyl)methyl]-1H-imidazol-2-yl]-4-pyridinyl]oxy]-1-methylbenzimidazol-2-yl]ethyl]phenyl]-difluoromethyl]phosphane (PubChem CID 163704408) has the molecular formula C26H23F4N5OP2 and a molecular weight of 559.44 g/mol. Its IUPAC name is [[4-[2-[5-[[2-[5-[difluoro(phosphanyl)methyl]-1H-imidazol-2-yl]-4-pyridinyl]oxy]-1-methylbenzimidazol-2-yl]ethyl]phenyl]-difluoromethyl]phosphane.

Molecular Properties

• Compound Name: [[4-[2-[5-[[2-[5-[difluoro(phosphanyl)methyl]-1H-imidazol-2-yl]-4-pyridinyl]oxy]-1-methylbenzimidazol-2-yl]ethyl]phenyl]-difluoromethyl]phosphane
• PubChem CID: 163704408
• Molecular Formula: C26H23F4N5OP2
• Molecular Weight: 559.44 g/mol
• Exact Mass: 559.13
• IUPAC Name: [[4-[2-[5-[[2-[5-[difluoro(phosphanyl)methyl]-1H-imidazol-2-yl]-4-pyridinyl]oxy]-1-methylbenzimidazol-2-yl]ethyl]phenyl]-difluoromethyl]phosphane
• SMILES: Cn1c(CCc2ccc(C(F)(F)P)cc2)nc2cc(Oc3ccnc(-c4ncc(C(F)(F)P)[nH]4)c3)ccc21
• InChI: InChI=1S/C26H23F4N5OP2/c1-35-21-8-7-17(36-18-10-11-31-20(13-18)24-32-14-22(34-24)26(29,30)38)12-19(21)33-23(35)9-4-15-2-5-16(6-3-15)25(27,28)37/h2-3,5-8,10-14H,4,9,37-38H2,1H3,(H,32,34)
• InChIKey: KDUIGYIAOWLUCA-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 68.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.44
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[4-[2-[5-[[2-[5-[difluoro(phosphanyl)methyl]-1H-imidazol-2-yl]-4-pyridinyl]oxy]-1-methylbenzimidazol-2-yl]ethyl]phenyl]-difluoromethyl]phosphane?

The IUPAC name of [[4-[2-[5-[[2-[5-[difluoro(phosphanyl)methyl]-1H-imidazol-2-yl]-4-pyridinyl]oxy]-1-methylbenzimidazol-2-yl]ethyl]phenyl]-difluoromethyl]phosphane (CID 163704408) is [[4-[2-[5-[[2-[5-[difluoro(phosphanyl)methyl]-1H-imidazol-2-yl]-4-pyridinyl]oxy]-1-methylbenzimidazol-2-yl]ethyl]phenyl]-difluoromethyl]phosphane.

What is the SMILES notation for [[4-[2-[5-[[2-[5-[difluoro(phosphanyl)methyl]-1H-imidazol-2-yl]-4-pyridinyl]oxy]-1-methylbenzimidazol-2-yl]ethyl]phenyl]-difluoromethyl]phosphane?

The canonical SMILES for [[4-[2-[5-[[2-[5-[difluoro(phosphanyl)methyl]-1H-imidazol-2-yl]-4-pyridinyl]oxy]-1-methylbenzimidazol-2-yl]ethyl]phenyl]-difluoromethyl]phosphane is Cn1c(CCc2ccc(C(F)(F)P)cc2)nc2cc(Oc3ccnc(-c4ncc(C(F)(F)P)[nH]4)c3)ccc21.

What is the InChIKey of [[4-[2-[5-[[2-[5-[difluoro(phosphanyl)methyl]-1H-imidazol-2-yl]-4-pyridinyl]oxy]-1-methylbenzimidazol-2-yl]ethyl]phenyl]-difluoromethyl]phosphane?

The InChIKey is KDUIGYIAOWLUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F4N5OP2/c1-35-21-8-7-17(36-18-10-11-31-20(13-18)24-32-14-22(34-24)26(29,30)38)12-19(21)33-23(35)9-4-15-2-5-16(6-3-15)25(27,28)37/h2-3,5-8,10-14H,4,9,37-38H2,1H3,(H,32,34).

What are the key properties of [[4-[2-[5-[[2-[5-[difluoro(phosphanyl)methyl]-1H-imidazol-2-yl]-4-pyridinyl]oxy]-1-methylbenzimidazol-2-yl]ethyl]phenyl]-difluoromethyl]phosphane?

[[4-[2-[5-[[2-[5-[difluoro(phosphanyl)methyl]-1H-imidazol-2-yl]-4-pyridinyl]oxy]-1-methylbenzimidazol-2-yl]ethyl]phenyl]-difluoromethyl]phosphane has a molecular weight of 559.44 g/mol, XLogP of 6.78, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [[4-[2-[5-[[2-[5-[difluoro(phosphanyl)methyl]-1H-imidazol-2-yl]-4-pyridinyl]oxy]-1-methylbenzimidazol-2-yl]ethyl]phenyl]-difluoromethyl]phosphane is sourced from PubChem (CID 163704408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).