1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)phenyl]methyl]isoquinoline-4-carboxylic acid

C23H20F3NO4 — CID 89499363

IUPAC1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)phenyl]methyl]isoquinoline-4-carboxylic acid
SMILESCC(C)(C)OC(=O)c1ccc(Cc2ncc(C(=O)O)c3ccccc23)cc1C(F)(F)F
InChIInChI=1S/C23H20F3NO4/c1-22(2,3)31-21(30)16-9-8-13(10-18(16)23(24,25)26)11-19-15-7-5-4-6-14(15)17(12-27-19)20(28)29/h4-10,12H,11H2,1-3H3,(H,28,29)
InChIKeyJIFJQYXVGXLLKN-UHFFFAOYSA-N
MW431.41 g/mol
LogP5.50
Rot. Bonds4

About 1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)phenyl]methyl]isoquinoline-4-carboxylic acid

1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)phenyl]methyl]isoquinoline-4-carboxylic acid (PubChem CID 89499363) has the molecular formula C23H20F3NO4 and a molecular weight of 431.41 g/mol. Its IUPAC name is 1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)phenyl]methyl]isoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)phenyl]methyl]isoquinoline-4-carboxylic acid
PubChem CID89499363
Molecular FormulaC23H20F3NO4
Molecular Weight431.41 g/mol
Exact Mass431.13
IUPAC Name1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)phenyl]methyl]isoquinoline-4-carboxylic acid
SMILESCC(C)(C)OC(=O)c1ccc(Cc2ncc(C(=O)O)c3ccccc23)cc1C(F)(F)F
InChIInChI=1S/C23H20F3NO4/c1-22(2,3)31-21(30)16-9-8-13(10-18(16)23(24,25)26)11-19-15-7-5-4-6-14(15)17(12-27-19)20(28)29/h4-10,12H,11H2,1-3H3,(H,28,29)
InChIKeyJIFJQYXVGXLLKN-UHFFFAOYSA-N
XLogP5.50
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.41
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)phenyl]methyl]isoquinoline-4-carboxylic acid?
The IUPAC name of 1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)phenyl]methyl]isoquinoline-4-carboxylic acid (CID 89499363) is 1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)phenyl]methyl]isoquinoline-4-carboxylic acid.
What is the SMILES notation for 1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)phenyl]methyl]isoquinoline-4-carboxylic acid?
The canonical SMILES for 1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)phenyl]methyl]isoquinoline-4-carboxylic acid is CC(C)(C)OC(=O)c1ccc(Cc2ncc(C(=O)O)c3ccccc23)cc1C(F)(F)F.
What is the InChIKey of 1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)phenyl]methyl]isoquinoline-4-carboxylic acid?
The InChIKey is JIFJQYXVGXLLKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3NO4/c1-22(2,3)31-21(30)16-9-8-13(10-18(16)23(24,25)26)11-19-15-7-5-4-6-14(15)17(12-27-19)20(28)29/h4-10,12H,11H2,1-3H3,(H,28,29).
What are the key properties of 1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)phenyl]methyl]isoquinoline-4-carboxylic acid?
1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)phenyl]methyl]isoquinoline-4-carboxylic acid has a molecular weight of 431.41 g/mol, XLogP of 5.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)phenyl]methyl]isoquinoline-4-carboxylic acid is sourced from PubChem (CID 89499363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).