2-[[5-[(E)-C-benzyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-pyridinyl]oxy]acetic acid

C23H19F3N2O4 — CID 57413940

IUPAC2-[[5-[(E)-C-benzyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-pyridinyl]oxy]acetic acid
SMILESO=C(O)COc1ccc(/C(Cc2ccccc2)=N/OCc2ccc(C(F)(F)F)cc2)cn1
InChIInChI=1S/C23H19F3N2O4/c24-23(25,26)19-9-6-17(7-10-19)14-32-28-20(12-16-4-2-1-3-5-16)18-8-11-21(27-13-18)31-15-22(29)30/h1-11,13H,12,14-15H2,(H,29,30)/b28-20+
InChIKeyJTCHGTAHZPVRHN-VFCFBJKWSA-N
MW444.41 g/mol
LogP4.73
Rot. Bonds9

About 2-[[5-[(E)-C-benzyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-pyridinyl]oxy]acetic acid

2-[[5-[(E)-C-benzyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-pyridinyl]oxy]acetic acid (PubChem CID 57413940) has the molecular formula C23H19F3N2O4 and a molecular weight of 444.41 g/mol. Its IUPAC name is 2-[[5-[(E)-C-benzyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-pyridinyl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[5-[(E)-C-benzyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-pyridinyl]oxy]acetic acid
PubChem CID57413940
Molecular FormulaC23H19F3N2O4
Molecular Weight444.41 g/mol
Exact Mass444.13
IUPAC Name2-[[5-[(E)-C-benzyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-pyridinyl]oxy]acetic acid
SMILESO=C(O)COc1ccc(/C(Cc2ccccc2)=N/OCc2ccc(C(F)(F)F)cc2)cn1
InChIInChI=1S/C23H19F3N2O4/c24-23(25,26)19-9-6-17(7-10-19)14-32-28-20(12-16-4-2-1-3-5-16)18-8-11-21(27-13-18)31-15-22(29)30/h1-11,13H,12,14-15H2,(H,29,30)/b28-20+
InChIKeyJTCHGTAHZPVRHN-VFCFBJKWSA-N
XLogP4.73
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.41
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(E)-C-benzyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-pyridinyl]oxy]acetic acid?
The IUPAC name of 2-[[5-[(E)-C-benzyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-pyridinyl]oxy]acetic acid (CID 57413940) is 2-[[5-[(E)-C-benzyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-pyridinyl]oxy]acetic acid.
What is the SMILES notation for 2-[[5-[(E)-C-benzyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-pyridinyl]oxy]acetic acid?
The canonical SMILES for 2-[[5-[(E)-C-benzyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-pyridinyl]oxy]acetic acid is O=C(O)COc1ccc(/C(Cc2ccccc2)=N/OCc2ccc(C(F)(F)F)cc2)cn1.
What is the InChIKey of 2-[[5-[(E)-C-benzyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-pyridinyl]oxy]acetic acid?
The InChIKey is JTCHGTAHZPVRHN-VFCFBJKWSA-N. The full InChI is InChI=1S/C23H19F3N2O4/c24-23(25,26)19-9-6-17(7-10-19)14-32-28-20(12-16-4-2-1-3-5-16)18-8-11-21(27-13-18)31-15-22(29)30/h1-11,13H,12,14-15H2,(H,29,30)/b28-20+.
What are the key properties of 2-[[5-[(E)-C-benzyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-pyridinyl]oxy]acetic acid?
2-[[5-[(E)-C-benzyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-pyridinyl]oxy]acetic acid has a molecular weight of 444.41 g/mol, XLogP of 4.73, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(E)-C-benzyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-pyridinyl]oxy]acetic acid is sourced from PubChem (CID 57413940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).