1-oxo-2-(2,2,2-trifluoroethyl)-3-[6-(trifluoromethyl)-3-pyridinyl]-3,4-dihydroisoquinoline-4-carboxylic acid

C18H12F6N2O3 — CID 157022441

IUPAC1-oxo-2-(2,2,2-trifluoroethyl)-3-[6-(trifluoromethyl)-3-pyridinyl]-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESO=C(O)C1c2ccccc2C(=O)N(CC(F)(F)F)C1c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C18H12F6N2O3/c19-17(20,21)8-26-14(9-5-6-12(25-7-9)18(22,23)24)13(16(28)29)10-3-1-2-4-11(10)15(26)27/h1-7,13-14H,8H2,(H,28,29)
InChIKeyALCYQDUQXOWJPH-UHFFFAOYSA-N
MW418.29 g/mol
LogP4.03
Rot. Bonds3

About 1-oxo-2-(2,2,2-trifluoroethyl)-3-[6-(trifluoromethyl)-3-pyridinyl]-3,4-dihydroisoquinoline-4-carboxylic acid

1-oxo-2-(2,2,2-trifluoroethyl)-3-[6-(trifluoromethyl)-3-pyridinyl]-3,4-dihydroisoquinoline-4-carboxylic acid (PubChem CID 157022441) has the molecular formula C18H12F6N2O3 and a molecular weight of 418.29 g/mol. Its IUPAC name is 1-oxo-2-(2,2,2-trifluoroethyl)-3-[6-(trifluoromethyl)-3-pyridinyl]-3,4-dihydroisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name1-oxo-2-(2,2,2-trifluoroethyl)-3-[6-(trifluoromethyl)-3-pyridinyl]-3,4-dihydroisoquinoline-4-carboxylic acid
PubChem CID157022441
Molecular FormulaC18H12F6N2O3
Molecular Weight418.29 g/mol
Exact Mass418.08
IUPAC Name1-oxo-2-(2,2,2-trifluoroethyl)-3-[6-(trifluoromethyl)-3-pyridinyl]-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESO=C(O)C1c2ccccc2C(=O)N(CC(F)(F)F)C1c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C18H12F6N2O3/c19-17(20,21)8-26-14(9-5-6-12(25-7-9)18(22,23)24)13(16(28)29)10-3-1-2-4-11(10)15(26)27/h1-7,13-14H,8H2,(H,28,29)
InChIKeyALCYQDUQXOWJPH-UHFFFAOYSA-N
XLogP4.03
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.29
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-oxo-2-(2,2,2-trifluoroethyl)-3-[6-(trifluoromethyl)-3-pyridinyl]-3,4-dihydroisoquinoline-4-carboxylic acid?
The IUPAC name of 1-oxo-2-(2,2,2-trifluoroethyl)-3-[6-(trifluoromethyl)-3-pyridinyl]-3,4-dihydroisoquinoline-4-carboxylic acid (CID 157022441) is 1-oxo-2-(2,2,2-trifluoroethyl)-3-[6-(trifluoromethyl)-3-pyridinyl]-3,4-dihydroisoquinoline-4-carboxylic acid.
What is the SMILES notation for 1-oxo-2-(2,2,2-trifluoroethyl)-3-[6-(trifluoromethyl)-3-pyridinyl]-3,4-dihydroisoquinoline-4-carboxylic acid?
The canonical SMILES for 1-oxo-2-(2,2,2-trifluoroethyl)-3-[6-(trifluoromethyl)-3-pyridinyl]-3,4-dihydroisoquinoline-4-carboxylic acid is O=C(O)C1c2ccccc2C(=O)N(CC(F)(F)F)C1c1ccc(C(F)(F)F)nc1.
What is the InChIKey of 1-oxo-2-(2,2,2-trifluoroethyl)-3-[6-(trifluoromethyl)-3-pyridinyl]-3,4-dihydroisoquinoline-4-carboxylic acid?
The InChIKey is ALCYQDUQXOWJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F6N2O3/c19-17(20,21)8-26-14(9-5-6-12(25-7-9)18(22,23)24)13(16(28)29)10-3-1-2-4-11(10)15(26)27/h1-7,13-14H,8H2,(H,28,29).
What are the key properties of 1-oxo-2-(2,2,2-trifluoroethyl)-3-[6-(trifluoromethyl)-3-pyridinyl]-3,4-dihydroisoquinoline-4-carboxylic acid?
1-oxo-2-(2,2,2-trifluoroethyl)-3-[6-(trifluoromethyl)-3-pyridinyl]-3,4-dihydroisoquinoline-4-carboxylic acid has a molecular weight of 418.29 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-2-(2,2,2-trifluoroethyl)-3-[6-(trifluoromethyl)-3-pyridinyl]-3,4-dihydroisoquinoline-4-carboxylic acid is sourced from PubChem (CID 157022441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).