[[4-[[[4-[difluoro(phosphono)methyl]phenyl]methyl-[(4-phenylphenyl)methyl]amino]methyl]phenyl]-difluoromethyl]phosphonic acid

C29H27F4NO6P2 — CID 11527410

IUPAC[[4-[[[4-[difluoro(phosphono)methyl]phenyl]methyl-[(4-phenylphenyl)methyl]amino]methyl]phenyl]-difluoromethyl]phosphonic acid
SMILESO=P(O)(O)C(F)(F)c1ccc(CN(Cc2ccc(-c3ccccc3)cc2)Cc2ccc(C(F)(F)P(=O)(O)O)cc2)cc1
InChIInChI=1S/C29H27F4NO6P2/c30-28(31,41(35,36)37)26-14-8-22(9-15-26)19-34(18-21-6-12-25(13-7-21)24-4-2-1-3-5-24)20-23-10-16-27(17-11-23)29(32,33)42(38,39)40/h1-17H,18-20H2,(H2,35,36,37)(H2,38,39,40)
InChIKeyPSNORXNXODZAFC-UHFFFAOYSA-N
MW623.48 g/mol
LogP7.01
Rot. Bonds11

About [[4-[[[4-[difluoro(phosphono)methyl]phenyl]methyl-[(4-phenylphenyl)methyl]amino]methyl]phenyl]-difluoromethyl]phosphonic acid

[[4-[[[4-[difluoro(phosphono)methyl]phenyl]methyl-[(4-phenylphenyl)methyl]amino]methyl]phenyl]-difluoromethyl]phosphonic acid (PubChem CID 11527410) has the molecular formula C29H27F4NO6P2 and a molecular weight of 623.48 g/mol. Its IUPAC name is [[4-[[[4-[difluoro(phosphono)methyl]phenyl]methyl-[(4-phenylphenyl)methyl]amino]methyl]phenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[4-[[[4-[difluoro(phosphono)methyl]phenyl]methyl-[(4-phenylphenyl)methyl]amino]methyl]phenyl]-difluoromethyl]phosphonic acid
PubChem CID11527410
Molecular FormulaC29H27F4NO6P2
Molecular Weight623.48 g/mol
Exact Mass623.12
IUPAC Name[[4-[[[4-[difluoro(phosphono)methyl]phenyl]methyl-[(4-phenylphenyl)methyl]amino]methyl]phenyl]-difluoromethyl]phosphonic acid
SMILESO=P(O)(O)C(F)(F)c1ccc(CN(Cc2ccc(-c3ccccc3)cc2)Cc2ccc(C(F)(F)P(=O)(O)O)cc2)cc1
InChIInChI=1S/C29H27F4NO6P2/c30-28(31,41(35,36)37)26-14-8-22(9-15-26)19-34(18-21-6-12-25(13-7-21)24-4-2-1-3-5-24)20-23-10-16-27(17-11-23)29(32,33)42(38,39)40/h1-17H,18-20H2,(H2,35,36,37)(H2,38,39,40)
InChIKeyPSNORXNXODZAFC-UHFFFAOYSA-N
XLogP7.01
TPSA118.30 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.48
LogP ≤ 57.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [[4-[[[4-[difluoro(phosphono)methyl]phenyl]methyl-[(4-phenylphenyl)methyl]amino]methyl]phenyl]-difluoromethyl]phosphonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[difluoro-[4-[[4-(4-phenyl-3-phosphonophenyl)phenyl]methylsulfanylmethyl]phenyl]methyl]phosphonic acid
CID 10281621
[[4-[[(2-chlorophenyl)sulfonyl-[[4-[difluoro(phosphono)methyl]phenyl]methyl]amino]methyl]phenyl]-difluoromethyl]phosphonic acid
CID 11563595
tetrasodium;[[4-[[4-[difluoro(phosphono)methyl]phenyl]methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid;hydride
CID 173263067
4-[difluoro(phosphono)methyl]benzoic acid
CID 46878697
[[4-[[[4-(difluorooxyphosphorylmethyl)phenyl]methyl-phenylmethoxycarbonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid
CID 87789585
[difluoro-[4-(2-phenylethylcarbamoyl)phenyl]methyl]phosphonic acid
CID 46878793
3-[[4-[difluoro(phosphono)methyl]phenyl]methoxy]-3-oxopropanoic acid
CID 150506499
[[4-[[[4-[difluoro(phosphono)methyl]phenyl]methyl-(3-methoxyphenyl)sulfonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid
CID 11498230
N'-ethyl-N,N-dimethyl-N'-[(4-phenylphenyl)methyl]ethane-1,2-diamine;oxalic acid
CID 6456297
[difluoro-[4-[3-oxo-3-phenylmethoxy-2-phenylmethoxycarbonyl-2-[[4-(trifluoromethyl)phenyl]methyl]propyl]phenyl]methyl]phosphonic acid
CID 59932197
(2R)-1-[[(2S)-2-hydroxypropyl]-[(4-phenylphenyl)methyl]amino]propan-2-ol
CID 26458234
2,2-bis[[4-[difluoro(phosphono)methyl]phenyl]methyl]-3-oxo-3-(2-phenylethoxy)propanoic acid
CID 139922684

Frequently Asked Questions

What is the IUPAC name of [[4-[[[4-[difluoro(phosphono)methyl]phenyl]methyl-[(4-phenylphenyl)methyl]amino]methyl]phenyl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[4-[[[4-[difluoro(phosphono)methyl]phenyl]methyl-[(4-phenylphenyl)methyl]amino]methyl]phenyl]-difluoromethyl]phosphonic acid (CID 11527410) is [[4-[[[4-[difluoro(phosphono)methyl]phenyl]methyl-[(4-phenylphenyl)methyl]amino]methyl]phenyl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[4-[[[4-[difluoro(phosphono)methyl]phenyl]methyl-[(4-phenylphenyl)methyl]amino]methyl]phenyl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[4-[[[4-[difluoro(phosphono)methyl]phenyl]methyl-[(4-phenylphenyl)methyl]amino]methyl]phenyl]-difluoromethyl]phosphonic acid is O=P(O)(O)C(F)(F)c1ccc(CN(Cc2ccc(-c3ccccc3)cc2)Cc2ccc(C(F)(F)P(=O)(O)O)cc2)cc1.
What is the InChIKey of [[4-[[[4-[difluoro(phosphono)methyl]phenyl]methyl-[(4-phenylphenyl)methyl]amino]methyl]phenyl]-difluoromethyl]phosphonic acid?
The InChIKey is PSNORXNXODZAFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F4NO6P2/c30-28(31,41(35,36)37)26-14-8-22(9-15-26)19-34(18-21-6-12-25(13-7-21)24-4-2-1-3-5-24)20-23-10-16-27(17-11-23)29(32,33)42(38,39)40/h1-17H,18-20H2,(H2,35,36,37)(H2,38,39,40).
What are the key properties of [[4-[[[4-[difluoro(phosphono)methyl]phenyl]methyl-[(4-phenylphenyl)methyl]amino]methyl]phenyl]-difluoromethyl]phosphonic acid?
[[4-[[[4-[difluoro(phosphono)methyl]phenyl]methyl-[(4-phenylphenyl)methyl]amino]methyl]phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 623.48 g/mol, XLogP of 7.01, 11 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[[[4-[difluoro(phosphono)methyl]phenyl]methyl-[(4-phenylphenyl)methyl]amino]methyl]phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 11527410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).