N-[(2,4-difluorophenyl)methyl]-(2-oxo-1-phenylmethoxypiperidin-3-yl)phosphonamidic acid

C19H21F2N2O4P — CID 166772299

IUPACN-[(2,4-difluorophenyl)methyl]-(2-oxo-1-phenylmethoxypiperidin-3-yl)phosphonamidic acid
SMILESO=C1C(P(=O)(O)NCc2ccc(F)cc2F)CCCN1OCc1ccccc1
InChIInChI=1S/C19H21F2N2O4P/c20-16-9-8-15(17(21)11-16)12-22-28(25,26)18-7-4-10-23(19(18)24)27-13-14-5-2-1-3-6-14/h1-3,5-6,8-9,11,18H,4,7,10,12-13H2,(H2,22,25,26)
InChIKeyPZKKNKUCCJYCOT-UHFFFAOYSA-N
MW410.36 g/mol
LogP3.36
Rot. Bonds7

About N-[(2,4-difluorophenyl)methyl]-(2-oxo-1-phenylmethoxypiperidin-3-yl)phosphonamidic acid

N-[(2,4-difluorophenyl)methyl]-(2-oxo-1-phenylmethoxypiperidin-3-yl)phosphonamidic acid (PubChem CID 166772299) has the molecular formula C19H21F2N2O4P and a molecular weight of 410.36 g/mol. Its IUPAC name is N-[(2,4-difluorophenyl)methyl]-(2-oxo-1-phenylmethoxypiperidin-3-yl)phosphonamidic acid.

Molecular Properties

Compound NameN-[(2,4-difluorophenyl)methyl]-(2-oxo-1-phenylmethoxypiperidin-3-yl)phosphonamidic acid
PubChem CID166772299
Molecular FormulaC19H21F2N2O4P
Molecular Weight410.36 g/mol
Exact Mass410.12
IUPAC NameN-[(2,4-difluorophenyl)methyl]-(2-oxo-1-phenylmethoxypiperidin-3-yl)phosphonamidic acid
SMILESO=C1C(P(=O)(O)NCc2ccc(F)cc2F)CCCN1OCc1ccccc1
InChIInChI=1S/C19H21F2N2O4P/c20-16-9-8-15(17(21)11-16)12-22-28(25,26)18-7-4-10-23(19(18)24)27-13-14-5-2-1-3-6-14/h1-3,5-6,8-9,11,18H,4,7,10,12-13H2,(H2,22,25,26)
InChIKeyPZKKNKUCCJYCOT-UHFFFAOYSA-N
XLogP3.36
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.36
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(10S,15S)-N-[(2,4-difluorophenyl)methyl]-2,5-dioxo-4-phenylmethoxy-1,8,11-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,6-diene-6-carboxamide
CID 66594502
N-[(2,4-difluorophenyl)methyl]-2,5-dioxo-4-phenylmethoxy-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-diene-6-carboxamide;phosphane
CID 143931373
(3R)-3-bromo-1-[(2,4-difluorophenyl)methyl]piperidin-2-one
CID 95362471
3-(methylamino)-1-phenylmethoxypyrrolidin-2-one
CID 69151134
(16S)-N-[(2,4-difluorophenyl)methyl]-2,5-dioxo-4-phenylmethoxy-1,8,11-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,6-diene-6-carboxamide
CID 126507048
N-[(2,4-difluorophenyl)methyl]-5,8-dioxo-6-phenylmethoxy-2,9-diazatricyclo[7.3.2.02,7]tetradeca-3,6-diene-4-carboxamide;N-[(2,4-difluorophenyl)methyl]-6-hydroxy-5,8-dioxo-2,9-diazatricyclo[7.3.2.02,7]tetradeca-3,6-diene-4-carboxamide
CID 158760928
1-[(2,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119908716
2-[1-[(2,4-difluorophenyl)methylcarbamoyl]pyrrolidin-2-yl]acetic acid
CID 62227398
N-[(2,4-difluorophenyl)methyl]-3-ethyl-4,7-dioxo-6-phenylmethoxy-1,3,13-triazatricyclo[7.3.1.05,13]trideca-5,8-diene-8-carboxamide
CID 142367232
1-cyclopentyl-N-[(2,4-difluorophenyl)methyl]methanamine
CID 43317286
3-(2-methylpropanethioyl)-1-phenylmethoxypyrrolidin-2-one
CID 156716509
(3S,7S)-4-cyclopropyl-N-[(2,4-difluorophenyl)methyl]-7-methyl-9,12-dioxo-11-phenylmethoxy-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 67493836

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-difluorophenyl)methyl]-(2-oxo-1-phenylmethoxypiperidin-3-yl)phosphonamidic acid?
The IUPAC name of N-[(2,4-difluorophenyl)methyl]-(2-oxo-1-phenylmethoxypiperidin-3-yl)phosphonamidic acid (CID 166772299) is N-[(2,4-difluorophenyl)methyl]-(2-oxo-1-phenylmethoxypiperidin-3-yl)phosphonamidic acid.
What is the SMILES notation for N-[(2,4-difluorophenyl)methyl]-(2-oxo-1-phenylmethoxypiperidin-3-yl)phosphonamidic acid?
The canonical SMILES for N-[(2,4-difluorophenyl)methyl]-(2-oxo-1-phenylmethoxypiperidin-3-yl)phosphonamidic acid is O=C1C(P(=O)(O)NCc2ccc(F)cc2F)CCCN1OCc1ccccc1.
What is the InChIKey of N-[(2,4-difluorophenyl)methyl]-(2-oxo-1-phenylmethoxypiperidin-3-yl)phosphonamidic acid?
The InChIKey is PZKKNKUCCJYCOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N2O4P/c20-16-9-8-15(17(21)11-16)12-22-28(25,26)18-7-4-10-23(19(18)24)27-13-14-5-2-1-3-6-14/h1-3,5-6,8-9,11,18H,4,7,10,12-13H2,(H2,22,25,26).
What are the key properties of N-[(2,4-difluorophenyl)methyl]-(2-oxo-1-phenylmethoxypiperidin-3-yl)phosphonamidic acid?
N-[(2,4-difluorophenyl)methyl]-(2-oxo-1-phenylmethoxypiperidin-3-yl)phosphonamidic acid has a molecular weight of 410.36 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-difluorophenyl)methyl]-(2-oxo-1-phenylmethoxypiperidin-3-yl)phosphonamidic acid is sourced from PubChem (CID 166772299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).