[(2S)-2-amino-2-methyl-3-oxo-3-[4-[3-(trifluoromethyl)phenoxy]anilino]propyl] dihydrogen phosphate

C17H18F3N2O6P — CID 11683489

IUPAC[(2S)-2-amino-2-methyl-3-oxo-3-[4-[3-(trifluoromethyl)phenoxy]anilino]propyl] dihydrogen phosphate
SMILESC[C@](N)(COP(=O)(O)O)C(=O)Nc1ccc(Oc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C17H18F3N2O6P/c1-16(21,10-27-29(24,25)26)15(23)22-12-5-7-13(8-6-12)28-14-4-2-3-11(9-14)17(18,19)20/h2-9H,10,21H2,1H3,(H,22,23)(H2,24,25,26)/t16-/m0/s1
InChIKeyONAGQOBLSGNFER-INIZCTEOSA-N
MW434.31 g/mol
LogP3.26
Rot. Bonds7

About [(2S)-2-amino-2-methyl-3-oxo-3-[4-[3-(trifluoromethyl)phenoxy]anilino]propyl] dihydrogen phosphate

[(2S)-2-amino-2-methyl-3-oxo-3-[4-[3-(trifluoromethyl)phenoxy]anilino]propyl] dihydrogen phosphate (PubChem CID 11683489) has the molecular formula C17H18F3N2O6P and a molecular weight of 434.31 g/mol. Its IUPAC name is [(2S)-2-amino-2-methyl-3-oxo-3-[4-[3-(trifluoromethyl)phenoxy]anilino]propyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2S)-2-amino-2-methyl-3-oxo-3-[4-[3-(trifluoromethyl)phenoxy]anilino]propyl] dihydrogen phosphate
PubChem CID11683489
Molecular FormulaC17H18F3N2O6P
Molecular Weight434.31 g/mol
Exact Mass434.09
IUPAC Name[(2S)-2-amino-2-methyl-3-oxo-3-[4-[3-(trifluoromethyl)phenoxy]anilino]propyl] dihydrogen phosphate
SMILESC[C@](N)(COP(=O)(O)O)C(=O)Nc1ccc(Oc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C17H18F3N2O6P/c1-16(21,10-27-29(24,25)26)15(23)22-12-5-7-13(8-6-12)28-14-4-2-3-11(9-14)17(18,19)20/h2-9H,10,21H2,1H3,(H,22,23)(H2,24,25,26)/t16-/m0/s1
InChIKeyONAGQOBLSGNFER-INIZCTEOSA-N
XLogP3.26
TPSA131.11 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.31
LogP ≤ 53.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-2-amino-2-methyl-3-oxo-3-[4-(4-phenylphenoxy)-3-(trifluoromethyl)anilino]propyl] dihydrogen phosphate
CID 58725033
2-amino-3-hydroxy-N-[4-(3-methoxyphenoxy)phenyl]-2-methylpropanamide
CID 69268031
[2-amino-2-methyl-3-oxo-3-[4-(5-phenylpentoxy)anilino]propyl] dihydrogen phosphate
CID 69268048
2-cyano-N-[4-[3-(trifluoromethyl)phenoxy]phenyl]acetamide
CID 168520366
4-amino-3-methoxy-N-[4-[3-(trifluoromethyl)phenoxy]phenyl]butanamide;hydrochloride
CID 120592787
[(2S)-2-amino-2-methyl-3-oxo-3-[4-[2-(4-phenylphenyl)ethoxy]anilino]propyl] dihydrogen phosphate
CID 11540052
[(2S)-2-amino-2-methyl-3-oxo-3-[4-(4-thiophen-2-ylbutoxy)anilino]propyl] dihydrogen phosphate
CID 44565621
[(2S)-2-amino-3-[4-[2-(3,4-dimethoxyphenyl)ethoxy]anilino]-2-methyl-3-oxopropyl] dihydrogen phosphate
CID 11612196
[(2S)-2-amino-3-[4-(1,4-diphenylbutan-2-yloxy)anilino]-2-methyl-3-oxopropyl] dihydrogen phosphate
CID 69114096
ethyl 4-[3-(trifluoromethyl)phenoxy]benzoate
CID 4268945
3-[3-(trifluoromethyl)phenoxy]benzohydrazide
CID 69484751
4-(3-methylphenoxy)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 16650952

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-amino-2-methyl-3-oxo-3-[4-[3-(trifluoromethyl)phenoxy]anilino]propyl] dihydrogen phosphate?
The IUPAC name of [(2S)-2-amino-2-methyl-3-oxo-3-[4-[3-(trifluoromethyl)phenoxy]anilino]propyl] dihydrogen phosphate (CID 11683489) is [(2S)-2-amino-2-methyl-3-oxo-3-[4-[3-(trifluoromethyl)phenoxy]anilino]propyl] dihydrogen phosphate.
What is the SMILES notation for [(2S)-2-amino-2-methyl-3-oxo-3-[4-[3-(trifluoromethyl)phenoxy]anilino]propyl] dihydrogen phosphate?
The canonical SMILES for [(2S)-2-amino-2-methyl-3-oxo-3-[4-[3-(trifluoromethyl)phenoxy]anilino]propyl] dihydrogen phosphate is C[C@](N)(COP(=O)(O)O)C(=O)Nc1ccc(Oc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of [(2S)-2-amino-2-methyl-3-oxo-3-[4-[3-(trifluoromethyl)phenoxy]anilino]propyl] dihydrogen phosphate?
The InChIKey is ONAGQOBLSGNFER-INIZCTEOSA-N. The full InChI is InChI=1S/C17H18F3N2O6P/c1-16(21,10-27-29(24,25)26)15(23)22-12-5-7-13(8-6-12)28-14-4-2-3-11(9-14)17(18,19)20/h2-9H,10,21H2,1H3,(H,22,23)(H2,24,25,26)/t16-/m0/s1.
What are the key properties of [(2S)-2-amino-2-methyl-3-oxo-3-[4-[3-(trifluoromethyl)phenoxy]anilino]propyl] dihydrogen phosphate?
[(2S)-2-amino-2-methyl-3-oxo-3-[4-[3-(trifluoromethyl)phenoxy]anilino]propyl] dihydrogen phosphate has a molecular weight of 434.31 g/mol, XLogP of 3.26, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-amino-2-methyl-3-oxo-3-[4-[3-(trifluoromethyl)phenoxy]anilino]propyl] dihydrogen phosphate is sourced from PubChem (CID 11683489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).