methyl (2R)-3,3,3-trifluoro-2-[(5-methylpyridin-1-ium-2-yl)amino]-2-[(2-phenoxyacetyl)amino]propanoate

C18H19F3N3O4+ — CID 7304229

IUPACmethyl (2R)-3,3,3-trifluoro-2-[(5-methylpyridin-1-ium-2-yl)amino]-2-[(2-phenoxyacetyl)amino]propanoate
SMILESCOC(=O)[C@](NC(=O)COc1ccccc1)(Nc1ccc(C)c[nH+]1)C(F)(F)F
InChIInChI=1S/C18H18F3N3O4/c1-12-8-9-14(22-10-12)23-17(16(26)27-2,18(19,20)21)24-15(25)11-28-13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H,22,23)(H,24,25)/p+1/t17-/m1/s1
InChIKeyQIXNRRYZEICCAU-QGZVFWFLSA-O
MW398.36 g/mol
LogP1.85
Rot. Bonds7

About methyl (2R)-3,3,3-trifluoro-2-[(5-methylpyridin-1-ium-2-yl)amino]-2-[(2-phenoxyacetyl)amino]propanoate

methyl (2R)-3,3,3-trifluoro-2-[(5-methylpyridin-1-ium-2-yl)amino]-2-[(2-phenoxyacetyl)amino]propanoate (PubChem CID 7304229) has the molecular formula C18H19F3N3O4+ and a molecular weight of 398.36 g/mol. Its IUPAC name is methyl (2R)-3,3,3-trifluoro-2-[(5-methylpyridin-1-ium-2-yl)amino]-2-[(2-phenoxyacetyl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-3,3,3-trifluoro-2-[(5-methylpyridin-1-ium-2-yl)amino]-2-[(2-phenoxyacetyl)amino]propanoate
PubChem CID7304229
Molecular FormulaC18H19F3N3O4+
Molecular Weight398.36 g/mol
Exact Mass398.13
IUPAC Namemethyl (2R)-3,3,3-trifluoro-2-[(5-methylpyridin-1-ium-2-yl)amino]-2-[(2-phenoxyacetyl)amino]propanoate
SMILESCOC(=O)[C@](NC(=O)COc1ccccc1)(Nc1ccc(C)c[nH+]1)C(F)(F)F
InChIInChI=1S/C18H18F3N3O4/c1-12-8-9-14(22-10-12)23-17(16(26)27-2,18(19,20)21)24-15(25)11-28-13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H,22,23)(H,24,25)/p+1/t17-/m1/s1
InChIKeyQIXNRRYZEICCAU-QGZVFWFLSA-O
XLogP1.85
TPSA90.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.36
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-acetamido-2-[(5-bromopyridin-1-ium-2-yl)amino]-3,3,3-trifluoropropanoate
CID 7044215
methyl (2S)-2-(ethoxycarbonylamino)-3,3,3-trifluoro-2-(pyridin-1-ium-2-ylamino)propanoate
CID 7353017
2-phenoxy-N-(4,4,4-trifluoro-2-methyl-3-oxobutan-2-yl)acetamide
CID 10684824
N-(5-methylpyridin-1-ium-2-yl)-2-naphthalen-2-yloxyacetamide
CID 4745418
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-phenoxyacetamide
CID 58879695
2,2,3-trimethyl-3-[(2-phenoxyacetyl)amino]butanoic acid
CID 65261292
methyl 3,3,3-trifluoro-2-(propanoylamino)-2-[4-(trifluoromethoxy)anilino]propanoate
CID 4593681
2-phenoxy-N-propan-2-ylacetamide
CID 3614481
2-(4-methylphenoxy)-N-[2-(trifluoromethoxy)phenyl]acetamide
CID 35202525
2-phenoxy-N-[(2S)-1,1,1-trifluoro-4-(4-methylphenyl)-4-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]butan-2-yl]acetamide
CID 86685890
N-(3-methylbutyl)-2-phenoxyacetamide
CID 2905656
N-(2-methylbutan-2-yl)-2-(4-methylphenoxy)acetamide
CID 50944675

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3,3,3-trifluoro-2-[(5-methylpyridin-1-ium-2-yl)amino]-2-[(2-phenoxyacetyl)amino]propanoate?
The IUPAC name of methyl (2R)-3,3,3-trifluoro-2-[(5-methylpyridin-1-ium-2-yl)amino]-2-[(2-phenoxyacetyl)amino]propanoate (CID 7304229) is methyl (2R)-3,3,3-trifluoro-2-[(5-methylpyridin-1-ium-2-yl)amino]-2-[(2-phenoxyacetyl)amino]propanoate.
What is the SMILES notation for methyl (2R)-3,3,3-trifluoro-2-[(5-methylpyridin-1-ium-2-yl)amino]-2-[(2-phenoxyacetyl)amino]propanoate?
The canonical SMILES for methyl (2R)-3,3,3-trifluoro-2-[(5-methylpyridin-1-ium-2-yl)amino]-2-[(2-phenoxyacetyl)amino]propanoate is COC(=O)[C@](NC(=O)COc1ccccc1)(Nc1ccc(C)c[nH+]1)C(F)(F)F.
What is the InChIKey of methyl (2R)-3,3,3-trifluoro-2-[(5-methylpyridin-1-ium-2-yl)amino]-2-[(2-phenoxyacetyl)amino]propanoate?
The InChIKey is QIXNRRYZEICCAU-QGZVFWFLSA-O. The full InChI is InChI=1S/C18H18F3N3O4/c1-12-8-9-14(22-10-12)23-17(16(26)27-2,18(19,20)21)24-15(25)11-28-13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H,22,23)(H,24,25)/p+1/t17-/m1/s1.
What are the key properties of methyl (2R)-3,3,3-trifluoro-2-[(5-methylpyridin-1-ium-2-yl)amino]-2-[(2-phenoxyacetyl)amino]propanoate?
methyl (2R)-3,3,3-trifluoro-2-[(5-methylpyridin-1-ium-2-yl)amino]-2-[(2-phenoxyacetyl)amino]propanoate has a molecular weight of 398.36 g/mol, XLogP of 1.85, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3,3,3-trifluoro-2-[(5-methylpyridin-1-ium-2-yl)amino]-2-[(2-phenoxyacetyl)amino]propanoate is sourced from PubChem (CID 7304229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).