2-[[3,5,6-trifluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]acetic acid

C16H15F3N2O4 — CID 20732331

IUPAC2-[[3,5,6-trifluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]acetic acid
SMILESCC(C)c1cc(Oc2c(F)c(F)nc(NCC(=O)O)c2F)ccc1O
InChIInChI=1S/C16H15F3N2O4/c1-7(2)9-5-8(3-4-10(9)22)25-14-12(17)15(19)21-16(13(14)18)20-6-11(23)24/h3-5,7,22H,6H2,1-2H3,(H,20,21)(H,23,24)
InChIKeyYCYCVFVNGXCPDD-UHFFFAOYSA-N
MW356.30 g/mol
LogP3.62
Rot. Bonds6

About 2-[[3,5,6-trifluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]acetic acid

2-[[3,5,6-trifluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]acetic acid (PubChem CID 20732331) has the molecular formula C16H15F3N2O4 and a molecular weight of 356.30 g/mol. Its IUPAC name is 2-[[3,5,6-trifluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[3,5,6-trifluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]acetic acid
PubChem CID20732331
Molecular FormulaC16H15F3N2O4
Molecular Weight356.30 g/mol
Exact Mass356.10
IUPAC Name2-[[3,5,6-trifluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]acetic acid
SMILESCC(C)c1cc(Oc2c(F)c(F)nc(NCC(=O)O)c2F)ccc1O
InChIInChI=1S/C16H15F3N2O4/c1-7(2)9-5-8(3-4-10(9)22)25-14-12(17)15(19)21-16(13(14)18)20-6-11(23)24/h3-5,7,22H,6H2,1-2H3,(H,20,21)(H,23,24)
InChIKeyYCYCVFVNGXCPDD-UHFFFAOYSA-N
XLogP3.62
TPSA91.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.30
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3,5,6-trifluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]acetic acid?
The IUPAC name of 2-[[3,5,6-trifluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]acetic acid (CID 20732331) is 2-[[3,5,6-trifluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]acetic acid.
What is the SMILES notation for 2-[[3,5,6-trifluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]acetic acid?
The canonical SMILES for 2-[[3,5,6-trifluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]acetic acid is CC(C)c1cc(Oc2c(F)c(F)nc(NCC(=O)O)c2F)ccc1O.
What is the InChIKey of 2-[[3,5,6-trifluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]acetic acid?
The InChIKey is YCYCVFVNGXCPDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N2O4/c1-7(2)9-5-8(3-4-10(9)22)25-14-12(17)15(19)21-16(13(14)18)20-6-11(23)24/h3-5,7,22H,6H2,1-2H3,(H,20,21)(H,23,24).
What are the key properties of 2-[[3,5,6-trifluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]acetic acid?
2-[[3,5,6-trifluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]acetic acid has a molecular weight of 356.30 g/mol, XLogP of 3.62, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,5,6-trifluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]acetic acid is sourced from PubChem (CID 20732331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).