2-[2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]ethoxy]acetic acid

C11H15F3N2O4 — CID 114490479

IUPAC2-[2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]ethoxy]acetic acid
SMILESO=C(O)COCCNC(=O)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C11H15F3N2O4/c12-11(13,14)8-1-4-16(5-2-8)10(19)15-3-6-20-7-9(17)18/h1H,2-7H2,(H,15,19)(H,17,18)
InChIKeyZVQJYSYRIWPUCJ-UHFFFAOYSA-N
MW296.25 g/mol
LogP0.99
Rot. Bonds5

About 2-[2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]ethoxy]acetic acid

2-[2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]ethoxy]acetic acid (PubChem CID 114490479) has the molecular formula C11H15F3N2O4 and a molecular weight of 296.25 g/mol. Its IUPAC name is 2-[2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]ethoxy]acetic acid
PubChem CID114490479
Molecular FormulaC11H15F3N2O4
Molecular Weight296.25 g/mol
Exact Mass296.10
IUPAC Name2-[2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]ethoxy]acetic acid
SMILESO=C(O)COCCNC(=O)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C11H15F3N2O4/c12-11(13,14)8-1-4-16(5-2-8)10(19)15-3-6-20-7-9(17)18/h1H,2-7H2,(H,15,19)(H,17,18)
InChIKeyZVQJYSYRIWPUCJ-UHFFFAOYSA-N
XLogP0.99
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.25
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]ethoxy]acetic acid?
The IUPAC name of 2-[2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]ethoxy]acetic acid (CID 114490479) is 2-[2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]ethoxy]acetic acid.
What is the SMILES notation for 2-[2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]ethoxy]acetic acid?
The canonical SMILES for 2-[2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]ethoxy]acetic acid is O=C(O)COCCNC(=O)N1CC=C(C(F)(F)F)CC1.
What is the InChIKey of 2-[2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]ethoxy]acetic acid?
The InChIKey is ZVQJYSYRIWPUCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O4/c12-11(13,14)8-1-4-16(5-2-8)10(19)15-3-6-20-7-9(17)18/h1H,2-7H2,(H,15,19)(H,17,18).
What are the key properties of 2-[2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]ethoxy]acetic acid?
2-[2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]ethoxy]acetic acid has a molecular weight of 296.25 g/mol, XLogP of 0.99, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]ethoxy]acetic acid is sourced from PubChem (CID 114490479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).