difluoromethyl-[4-[(2S)-3-oxo-3-(4-phenylbutylamino)-2-(trifluoromethylsulfonylamino)propyl]phenoxy]phosphinic acid

C21H24F5N2O6PS — CID 87568827

IUPACdifluoromethyl-[4-[(2S)-3-oxo-3-(4-phenylbutylamino)-2-(trifluoromethylsulfonylamino)propyl]phenoxy]phosphinic acid
SMILESO=C(NCCCCc1ccccc1)[C@H](Cc1ccc(OP(=O)(O)C(F)F)cc1)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C21H24F5N2O6PS/c22-20(23)35(30,31)34-17-11-9-16(10-12-17)14-18(28-36(32,33)21(24,25)26)19(29)27-13-5-4-8-15-6-2-1-3-7-15/h1-3,6-7,9-12,18,20,28H,4-5,8,13-14H2,(H,27,29)(H,30,31)/t18-/m0/s1
InChIKeyCQZXTUYWWWDSDU-SFHVURJKSA-N
MW558.46 g/mol
LogP3.96
Rot. Bonds13

About difluoromethyl-[4-[(2S)-3-oxo-3-(4-phenylbutylamino)-2-(trifluoromethylsulfonylamino)propyl]phenoxy]phosphinic acid

difluoromethyl-[4-[(2S)-3-oxo-3-(4-phenylbutylamino)-2-(trifluoromethylsulfonylamino)propyl]phenoxy]phosphinic acid (PubChem CID 87568827) has the molecular formula C21H24F5N2O6PS and a molecular weight of 558.46 g/mol. Its IUPAC name is difluoromethyl-[4-[(2S)-3-oxo-3-(4-phenylbutylamino)-2-(trifluoromethylsulfonylamino)propyl]phenoxy]phosphinic acid.

Molecular Properties

Compound Namedifluoromethyl-[4-[(2S)-3-oxo-3-(4-phenylbutylamino)-2-(trifluoromethylsulfonylamino)propyl]phenoxy]phosphinic acid
PubChem CID87568827
Molecular FormulaC21H24F5N2O6PS
Molecular Weight558.46 g/mol
Exact Mass558.10
IUPAC Namedifluoromethyl-[4-[(2S)-3-oxo-3-(4-phenylbutylamino)-2-(trifluoromethylsulfonylamino)propyl]phenoxy]phosphinic acid
SMILESO=C(NCCCCc1ccccc1)[C@H](Cc1ccc(OP(=O)(O)C(F)F)cc1)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C21H24F5N2O6PS/c22-20(23)35(30,31)34-17-11-9-16(10-12-17)14-18(28-36(32,33)21(24,25)26)19(29)27-13-5-4-8-15-6-2-1-3-7-15/h1-3,6-7,9-12,18,20,28H,4-5,8,13-14H2,(H,27,29)(H,30,31)/t18-/m0/s1
InChIKeyCQZXTUYWWWDSDU-SFHVURJKSA-N
XLogP3.96
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.46
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

difluoromethyl-[4-[(2S)-3-oxo-3-(4-phenylbutylamino)-2-(pyridin-2-ylsulfonylamino)propyl]phenoxy]phosphinic acid
CID 87567653
[4-[(2S)-2-[(3,4-dichlorophenyl)sulfonylamino]-3-oxo-3-(4-phenylbutylamino)propyl]phenoxy]-(difluoromethyl)phosphinic acid
CID 87568398
[4-[(2S)-2-(benzenesulfonamido)-3-oxo-3-[3-[4-(trifluoromethoxy)phenoxy]propylamino]propyl]phenoxy]-(difluoromethyl)phosphinic acid
CID 87567045
difluoromethyl-[4-[(2S)-3-[3-(dimethylamino)propylamino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenoxy]phosphinic acid
CID 87565567
[[4-[(2S)-2-(2-aminoethylsulfonylamino)-3-oxo-3-(4-phenylbutylamino)propyl]phenyl]-difluoromethyl]phosphonic acid
CID 11577379
[difluoro-[4-[2-[(4-methylphenyl)sulfonylamino]-3-oxo-3-(4-phenylbutylamino)propyl]phenyl]methyl]phosphonic acid
CID 68764448
[difluoro-[4-[3-oxo-3-(4-phenylbutylamino)-2-(pyridin-2-ylsulfonylamino)propyl]phenyl]methyl]phosphonic acid
CID 68768747
(2S)-2-(2-aminoethylsulfonylamino)-3-phenyl-N-(4-phenylbutyl)propanamide
CID 173149220
butan-2-yloxy-[[4-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-oxo-3-(4-phenylbutylamino)propyl]phenyl]-difluoromethyl]phosphinic acid
CID 87567663
3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-N-(4-phenylbutyl)propanamide
CID 87567662
N-[2-(4-methoxyphenyl)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 43890705
benzyl N-[1-oxo-3-phenyl-1-(4-phenylbutylamino)propan-2-yl]carbamate
CID 141145245

Frequently Asked Questions

What is the IUPAC name of difluoromethyl-[4-[(2S)-3-oxo-3-(4-phenylbutylamino)-2-(trifluoromethylsulfonylamino)propyl]phenoxy]phosphinic acid?
The IUPAC name of difluoromethyl-[4-[(2S)-3-oxo-3-(4-phenylbutylamino)-2-(trifluoromethylsulfonylamino)propyl]phenoxy]phosphinic acid (CID 87568827) is difluoromethyl-[4-[(2S)-3-oxo-3-(4-phenylbutylamino)-2-(trifluoromethylsulfonylamino)propyl]phenoxy]phosphinic acid.
What is the SMILES notation for difluoromethyl-[4-[(2S)-3-oxo-3-(4-phenylbutylamino)-2-(trifluoromethylsulfonylamino)propyl]phenoxy]phosphinic acid?
The canonical SMILES for difluoromethyl-[4-[(2S)-3-oxo-3-(4-phenylbutylamino)-2-(trifluoromethylsulfonylamino)propyl]phenoxy]phosphinic acid is O=C(NCCCCc1ccccc1)[C@H](Cc1ccc(OP(=O)(O)C(F)F)cc1)NS(=O)(=O)C(F)(F)F.
What is the InChIKey of difluoromethyl-[4-[(2S)-3-oxo-3-(4-phenylbutylamino)-2-(trifluoromethylsulfonylamino)propyl]phenoxy]phosphinic acid?
The InChIKey is CQZXTUYWWWDSDU-SFHVURJKSA-N. The full InChI is InChI=1S/C21H24F5N2O6PS/c22-20(23)35(30,31)34-17-11-9-16(10-12-17)14-18(28-36(32,33)21(24,25)26)19(29)27-13-5-4-8-15-6-2-1-3-7-15/h1-3,6-7,9-12,18,20,28H,4-5,8,13-14H2,(H,27,29)(H,30,31)/t18-/m0/s1.
What are the key properties of difluoromethyl-[4-[(2S)-3-oxo-3-(4-phenylbutylamino)-2-(trifluoromethylsulfonylamino)propyl]phenoxy]phosphinic acid?
difluoromethyl-[4-[(2S)-3-oxo-3-(4-phenylbutylamino)-2-(trifluoromethylsulfonylamino)propyl]phenoxy]phosphinic acid has a molecular weight of 558.46 g/mol, XLogP of 3.96, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for difluoromethyl-[4-[(2S)-3-oxo-3-(4-phenylbutylamino)-2-(trifluoromethylsulfonylamino)propyl]phenoxy]phosphinic acid is sourced from PubChem (CID 87568827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).