3-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoylamino]propanoic acid

C12H14F3N3O4 — CID 122007372

IUPAC3-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoylamino]propanoic acid
SMILESO=C(O)CCNC(=O)NCCOc1ncccc1C(F)(F)F
InChIInChI=1S/C12H14F3N3O4/c13-12(14,15)8-2-1-4-16-10(8)22-7-6-18-11(21)17-5-3-9(19)20/h1-2,4H,3,5-7H2,(H,19,20)(H2,17,18,21)
InChIKeyUBQQWBQUKLTQLU-UHFFFAOYSA-N
MW321.25 g/mol
LogP1.25
Rot. Bonds7

About 3-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoylamino]propanoic acid

3-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoylamino]propanoic acid (PubChem CID 122007372) has the molecular formula C12H14F3N3O4 and a molecular weight of 321.25 g/mol. Its IUPAC name is 3-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoylamino]propanoic acid
PubChem CID122007372
Molecular FormulaC12H14F3N3O4
Molecular Weight321.25 g/mol
Exact Mass321.09
IUPAC Name3-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoylamino]propanoic acid
SMILESO=C(O)CCNC(=O)NCCOc1ncccc1C(F)(F)F
InChIInChI=1S/C12H14F3N3O4/c13-12(14,15)8-2-1-4-16-10(8)22-7-6-18-11(21)17-5-3-9(19)20/h1-2,4H,3,5-7H2,(H,19,20)(H2,17,18,21)
InChIKeyUBQQWBQUKLTQLU-UHFFFAOYSA-N
XLogP1.25
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.25
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 120697842
4-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120697837
2-methyl-3-[methyl-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoyl]amino]propanoic acid
CID 122007379
4-[[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethylamino]methyl]benzoic acid
CID 122032156
3-[[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoylamino]propanoic acid
CID 89311002
(2S,4S)-2-methyl-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]piperidine-4-carboxamide;hydrochloride
CID 120639700
(1S,5R)-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxamide
CID 124887194
3-[2-(trifluoromethoxy)ethylcarbamoylamino]propanoic acid
CID 122011441
2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethanamine;hydrochloride
CID 71756841
1-ethyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109473320
5-methyl-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrimidin-2-amine
CID 133423721
4-nitro-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]aniline
CID 133398696

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoylamino]propanoic acid?
The IUPAC name of 3-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoylamino]propanoic acid (CID 122007372) is 3-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoylamino]propanoic acid.
What is the SMILES notation for 3-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoylamino]propanoic acid?
The canonical SMILES for 3-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoylamino]propanoic acid is O=C(O)CCNC(=O)NCCOc1ncccc1C(F)(F)F.
What is the InChIKey of 3-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoylamino]propanoic acid?
The InChIKey is UBQQWBQUKLTQLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O4/c13-12(14,15)8-2-1-4-16-10(8)22-7-6-18-11(21)17-5-3-9(19)20/h1-2,4H,3,5-7H2,(H,19,20)(H2,17,18,21).
What are the key properties of 3-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoylamino]propanoic acid?
3-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoylamino]propanoic acid has a molecular weight of 321.25 g/mol, XLogP of 1.25, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoylamino]propanoic acid is sourced from PubChem (CID 122007372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).