[[4-[(1R)-1-(benzotriazol-1-yl)-2-[4-[difluoro(phosphono)methyl]phenyl]-1-phenylethyl]phenyl]-difluoromethyl]phosphonic acid

C28H23F4N3O6P2 — CID 171351567

IUPAC[[4-[(1R)-1-(benzotriazol-1-yl)-2-[4-[difluoro(phosphono)methyl]phenyl]-1-phenylethyl]phenyl]-difluoromethyl]phosphonic acid
SMILESO=P(O)(O)C(F)(F)c1ccc(C[C@@](c2ccccc2)(c2ccc(C(F)(F)P(=O)(O)O)cc2)n2nnc3ccccc32)cc1
InChIInChI=1S/C28H23F4N3O6P2/c29-27(30,42(36,37)38)22-12-10-19(11-13-22)18-26(20-6-2-1-3-7-20,35-25-9-5-4-8-24(25)33-34-35)21-14-16-23(17-15-21)28(31,32)43(39,40)41/h1-17H,18H2,(H2,36,37,38)(H2,39,40,41)/t26-/m1/s1
InChIKeyWNJKYVDDRWXWSM-AREMUKBSSA-N
MW635.45 g/mol
LogP5.92
Rot. Bonds9

About [[4-[(1R)-1-(benzotriazol-1-yl)-2-[4-[difluoro(phosphono)methyl]phenyl]-1-phenylethyl]phenyl]-difluoromethyl]phosphonic acid

[[4-[(1R)-1-(benzotriazol-1-yl)-2-[4-[difluoro(phosphono)methyl]phenyl]-1-phenylethyl]phenyl]-difluoromethyl]phosphonic acid (PubChem CID 171351567) has the molecular formula C28H23F4N3O6P2 and a molecular weight of 635.45 g/mol. Its IUPAC name is [[4-[(1R)-1-(benzotriazol-1-yl)-2-[4-[difluoro(phosphono)methyl]phenyl]-1-phenylethyl]phenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[4-[(1R)-1-(benzotriazol-1-yl)-2-[4-[difluoro(phosphono)methyl]phenyl]-1-phenylethyl]phenyl]-difluoromethyl]phosphonic acid
PubChem CID171351567
Molecular FormulaC28H23F4N3O6P2
Molecular Weight635.45 g/mol
Exact Mass635.10
IUPAC Name[[4-[(1R)-1-(benzotriazol-1-yl)-2-[4-[difluoro(phosphono)methyl]phenyl]-1-phenylethyl]phenyl]-difluoromethyl]phosphonic acid
SMILESO=P(O)(O)C(F)(F)c1ccc(C[C@@](c2ccccc2)(c2ccc(C(F)(F)P(=O)(O)O)cc2)n2nnc3ccccc32)cc1
InChIInChI=1S/C28H23F4N3O6P2/c29-27(30,42(36,37)38)22-12-10-19(11-13-22)18-26(20-6-2-1-3-7-20,35-25-9-5-4-8-24(25)33-34-35)21-14-16-23(17-15-21)28(31,32)43(39,40)41/h1-17H,18H2,(H2,36,37,38)(H2,39,40,41)/t26-/m1/s1
InChIKeyWNJKYVDDRWXWSM-AREMUKBSSA-N
XLogP5.92
TPSA145.77 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.45
LogP ≤ 55.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[4-[(1R)-1-(benzotriazol-1-yl)-2-[4-[difluoro(phosphono)methyl]phenyl]-1-phenylethyl]phenyl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[4-[(1R)-1-(benzotriazol-1-yl)-2-[4-[difluoro(phosphono)methyl]phenyl]-1-phenylethyl]phenyl]-difluoromethyl]phosphonic acid (CID 171351567) is [[4-[(1R)-1-(benzotriazol-1-yl)-2-[4-[difluoro(phosphono)methyl]phenyl]-1-phenylethyl]phenyl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[4-[(1R)-1-(benzotriazol-1-yl)-2-[4-[difluoro(phosphono)methyl]phenyl]-1-phenylethyl]phenyl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[4-[(1R)-1-(benzotriazol-1-yl)-2-[4-[difluoro(phosphono)methyl]phenyl]-1-phenylethyl]phenyl]-difluoromethyl]phosphonic acid is O=P(O)(O)C(F)(F)c1ccc(C[C@@](c2ccccc2)(c2ccc(C(F)(F)P(=O)(O)O)cc2)n2nnc3ccccc32)cc1.
What is the InChIKey of [[4-[(1R)-1-(benzotriazol-1-yl)-2-[4-[difluoro(phosphono)methyl]phenyl]-1-phenylethyl]phenyl]-difluoromethyl]phosphonic acid?
The InChIKey is WNJKYVDDRWXWSM-AREMUKBSSA-N. The full InChI is InChI=1S/C28H23F4N3O6P2/c29-27(30,42(36,37)38)22-12-10-19(11-13-22)18-26(20-6-2-1-3-7-20,35-25-9-5-4-8-24(25)33-34-35)21-14-16-23(17-15-21)28(31,32)43(39,40)41/h1-17H,18H2,(H2,36,37,38)(H2,39,40,41)/t26-/m1/s1.
What are the key properties of [[4-[(1R)-1-(benzotriazol-1-yl)-2-[4-[difluoro(phosphono)methyl]phenyl]-1-phenylethyl]phenyl]-difluoromethyl]phosphonic acid?
[[4-[(1R)-1-(benzotriazol-1-yl)-2-[4-[difluoro(phosphono)methyl]phenyl]-1-phenylethyl]phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 635.45 g/mol, XLogP of 5.92, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[(1R)-1-(benzotriazol-1-yl)-2-[4-[difluoro(phosphono)methyl]phenyl]-1-phenylethyl]phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 171351567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).