2-[[3-hydroxy-6-(trifluoromethyl)-2-pyridinyl]iminomethyl]-1,1-dimethyl-3H-isoindole-4-carboxylic acid

C18H16F3N3O3 — CID 146198551

IUPAC2-[[3-hydroxy-6-(trifluoromethyl)-2-pyridinyl]iminomethyl]-1,1-dimethyl-3H-isoindole-4-carboxylic acid
SMILESCC1(C)c2cccc(C(=O)O)c2CN1C=Nc1nc(C(F)(F)F)ccc1O
InChIInChI=1S/C18H16F3N3O3/c1-17(2)12-5-3-4-10(16(26)27)11(12)8-24(17)9-22-15-13(25)6-7-14(23-15)18(19,20)21/h3-7,9,25H,8H2,1-2H3,(H,26,27)
InChIKeyNKYVFDUKFNGHSN-UHFFFAOYSA-N
MW379.34 g/mol
LogP3.91
Rot. Bonds3

About 2-[[3-hydroxy-6-(trifluoromethyl)-2-pyridinyl]iminomethyl]-1,1-dimethyl-3H-isoindole-4-carboxylic acid

2-[[3-hydroxy-6-(trifluoromethyl)-2-pyridinyl]iminomethyl]-1,1-dimethyl-3H-isoindole-4-carboxylic acid (PubChem CID 146198551) has the molecular formula C18H16F3N3O3 and a molecular weight of 379.34 g/mol. Its IUPAC name is 2-[[3-hydroxy-6-(trifluoromethyl)-2-pyridinyl]iminomethyl]-1,1-dimethyl-3H-isoindole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[3-hydroxy-6-(trifluoromethyl)-2-pyridinyl]iminomethyl]-1,1-dimethyl-3H-isoindole-4-carboxylic acid
PubChem CID146198551
Molecular FormulaC18H16F3N3O3
Molecular Weight379.34 g/mol
Exact Mass379.11
IUPAC Name2-[[3-hydroxy-6-(trifluoromethyl)-2-pyridinyl]iminomethyl]-1,1-dimethyl-3H-isoindole-4-carboxylic acid
SMILESCC1(C)c2cccc(C(=O)O)c2CN1C=Nc1nc(C(F)(F)F)ccc1O
InChIInChI=1S/C18H16F3N3O3/c1-17(2)12-5-3-4-10(16(26)27)11(12)8-24(17)9-22-15-13(25)6-7-14(23-15)18(19,20)21/h3-7,9,25H,8H2,1-2H3,(H,26,27)
InChIKeyNKYVFDUKFNGHSN-UHFFFAOYSA-N
XLogP3.91
TPSA86.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.34
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-hydroxy-6-(trifluoromethyl)-2-pyridinyl]iminomethyl]-1,1-dimethyl-3H-isoindole-4-carboxylic acid?
The IUPAC name of 2-[[3-hydroxy-6-(trifluoromethyl)-2-pyridinyl]iminomethyl]-1,1-dimethyl-3H-isoindole-4-carboxylic acid (CID 146198551) is 2-[[3-hydroxy-6-(trifluoromethyl)-2-pyridinyl]iminomethyl]-1,1-dimethyl-3H-isoindole-4-carboxylic acid.
What is the SMILES notation for 2-[[3-hydroxy-6-(trifluoromethyl)-2-pyridinyl]iminomethyl]-1,1-dimethyl-3H-isoindole-4-carboxylic acid?
The canonical SMILES for 2-[[3-hydroxy-6-(trifluoromethyl)-2-pyridinyl]iminomethyl]-1,1-dimethyl-3H-isoindole-4-carboxylic acid is CC1(C)c2cccc(C(=O)O)c2CN1C=Nc1nc(C(F)(F)F)ccc1O.
What is the InChIKey of 2-[[3-hydroxy-6-(trifluoromethyl)-2-pyridinyl]iminomethyl]-1,1-dimethyl-3H-isoindole-4-carboxylic acid?
The InChIKey is NKYVFDUKFNGHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O3/c1-17(2)12-5-3-4-10(16(26)27)11(12)8-24(17)9-22-15-13(25)6-7-14(23-15)18(19,20)21/h3-7,9,25H,8H2,1-2H3,(H,26,27).
What are the key properties of 2-[[3-hydroxy-6-(trifluoromethyl)-2-pyridinyl]iminomethyl]-1,1-dimethyl-3H-isoindole-4-carboxylic acid?
2-[[3-hydroxy-6-(trifluoromethyl)-2-pyridinyl]iminomethyl]-1,1-dimethyl-3H-isoindole-4-carboxylic acid has a molecular weight of 379.34 g/mol, XLogP of 3.91, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-hydroxy-6-(trifluoromethyl)-2-pyridinyl]iminomethyl]-1,1-dimethyl-3H-isoindole-4-carboxylic acid is sourced from PubChem (CID 146198551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).