[[4-[(1S)-1-(benzotriazol-1-yl)-1-(3,4-difluorophenyl)-2-[4-[difluoro(phosphono)methyl]phenyl]ethyl]phenyl]-difluoromethyl]phosphonic acid

C28H21F6N3O6P2 — CID 171349126

About [[4-[(1S)-1-(benzotriazol-1-yl)-1-(3,4-difluorophenyl)-2-[4-[difluoro(phosphono)methyl]phenyl]ethyl]phenyl]-difluoromethyl]phosphonic acid

[[4-[(1S)-1-(benzotriazol-1-yl)-1-(3,4-difluorophenyl)-2-[4-[difluoro(phosphono)methyl]phenyl]ethyl]phenyl]-difluoromethyl]phosphonic acid (PubChem CID 171349126) has the molecular formula C28H21F6N3O6P2 and a molecular weight of 671.43 g/mol. Its IUPAC name is [[4-[(1S)-1-(benzotriazol-1-yl)-1-(3,4-difluorophenyl)-2-[4-[difluoro(phosphono)methyl]phenyl]ethyl]phenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

• Compound Name: [[4-[(1S)-1-(benzotriazol-1-yl)-1-(3,4-difluorophenyl)-2-[4-[difluoro(phosphono)methyl]phenyl]ethyl]phenyl]-difluoromethyl]phosphonic acid
• PubChem CID: 171349126
• Molecular Formula: C28H21F6N3O6P2
• Molecular Weight: 671.43 g/mol
• Exact Mass: 671.08
• IUPAC Name: [[4-[(1S)-1-(benzotriazol-1-yl)-1-(3,4-difluorophenyl)-2-[4-[difluoro(phosphono)methyl]phenyl]ethyl]phenyl]-difluoromethyl]phosphonic acid
• SMILES: O=P(O)(O)C(F)(F)c1ccc(C[C@](c2ccc(C(F)(F)P(=O)(O)O)cc2)(c2ccc(F)c(F)c2)n2nnc3ccccc32)cc1
• InChI: InChI=1S/C28H21F6N3O6P2/c29-22-14-13-21(15-23(22)30)26(37-25-4-2-1-3-24(25)35-36-37,18-9-11-20(12-10-18)28(33,34)45(41,42)43)16-17-5-7-19(8-6-17)27(31,32)44(38,39)40/h1-15H,16H2,(H2,38,39,40)(H2,41,42,43)/t26-/m0/s1
• InChIKey: BNWQTEBOZWPXGG-SANMLTNESA-N
• XLogP: 6.20
• TPSA: 145.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.43
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	4
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-[(1S)-1-(benzotriazol-1-yl)-1-(3,4-difluorophenyl)-2-[4-[difluoro(phosphono)methyl]phenyl]ethyl]phenyl]-difluoromethyl]phosphonic acid?

The IUPAC name of [[4-[(1S)-1-(benzotriazol-1-yl)-1-(3,4-difluorophenyl)-2-[4-[difluoro(phosphono)methyl]phenyl]ethyl]phenyl]-difluoromethyl]phosphonic acid (CID 171349126) is [[4-[(1S)-1-(benzotriazol-1-yl)-1-(3,4-difluorophenyl)-2-[4-[difluoro(phosphono)methyl]phenyl]ethyl]phenyl]-difluoromethyl]phosphonic acid.

What is the SMILES notation for [[4-[(1S)-1-(benzotriazol-1-yl)-1-(3,4-difluorophenyl)-2-[4-[difluoro(phosphono)methyl]phenyl]ethyl]phenyl]-difluoromethyl]phosphonic acid?

The canonical SMILES for [[4-[(1S)-1-(benzotriazol-1-yl)-1-(3,4-difluorophenyl)-2-[4-[difluoro(phosphono)methyl]phenyl]ethyl]phenyl]-difluoromethyl]phosphonic acid is O=P(O)(O)C(F)(F)c1ccc(C[C@](c2ccc(C(F)(F)P(=O)(O)O)cc2)(c2ccc(F)c(F)c2)n2nnc3ccccc32)cc1.

What is the InChIKey of [[4-[(1S)-1-(benzotriazol-1-yl)-1-(3,4-difluorophenyl)-2-[4-[difluoro(phosphono)methyl]phenyl]ethyl]phenyl]-difluoromethyl]phosphonic acid?

The InChIKey is BNWQTEBOZWPXGG-SANMLTNESA-N. The full InChI is InChI=1S/C28H21F6N3O6P2/c29-22-14-13-21(15-23(22)30)26(37-25-4-2-1-3-24(25)35-36-37,18-9-11-20(12-10-18)28(33,34)45(41,42)43)16-17-5-7-19(8-6-17)27(31,32)44(38,39)40/h1-15H,16H2,(H2,38,39,40)(H2,41,42,43)/t26-/m0/s1.

What are the key properties of [[4-[(1S)-1-(benzotriazol-1-yl)-1-(3,4-difluorophenyl)-2-[4-[difluoro(phosphono)methyl]phenyl]ethyl]phenyl]-difluoromethyl]phosphonic acid?

[[4-[(1S)-1-(benzotriazol-1-yl)-1-(3,4-difluorophenyl)-2-[4-[difluoro(phosphono)methyl]phenyl]ethyl]phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 671.43 g/mol, XLogP of 6.20, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [[4-[(1S)-1-(benzotriazol-1-yl)-1-(3,4-difluorophenyl)-2-[4-[difluoro(phosphono)methyl]phenyl]ethyl]phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 171349126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).