2,2,2-trifluoro-1-isoquinolin-1-yl-1-(1-phenylindazol-5-yl)ethanol

C24H16F3N3O — CID 15980815

IUPAC2,2,2-trifluoro-1-isoquinolin-1-yl-1-(1-phenylindazol-5-yl)ethanol
SMILESOC(c1ccc2c(cnn2-c2ccccc2)c1)(c1nccc2ccccc12)C(F)(F)F
InChIInChI=1S/C24H16F3N3O/c25-24(26,27)23(31,22-20-9-5-4-6-16(20)12-13-28-22)18-10-11-21-17(14-18)15-29-30(21)19-7-2-1-3-8-19/h1-15,31H
InChIKeyZQFUOZANTCBESU-UHFFFAOYSA-N
MW419.41 g/mol
LogP5.37
Rot. Bonds3

About 2,2,2-trifluoro-1-isoquinolin-1-yl-1-(1-phenylindazol-5-yl)ethanol

2,2,2-trifluoro-1-isoquinolin-1-yl-1-(1-phenylindazol-5-yl)ethanol (PubChem CID 15980815) has the molecular formula C24H16F3N3O and a molecular weight of 419.41 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-isoquinolin-1-yl-1-(1-phenylindazol-5-yl)ethanol.

Molecular Properties

Compound Name2,2,2-trifluoro-1-isoquinolin-1-yl-1-(1-phenylindazol-5-yl)ethanol
PubChem CID15980815
Molecular FormulaC24H16F3N3O
Molecular Weight419.41 g/mol
Exact Mass419.12
IUPAC Name2,2,2-trifluoro-1-isoquinolin-1-yl-1-(1-phenylindazol-5-yl)ethanol
SMILESOC(c1ccc2c(cnn2-c2ccccc2)c1)(c1nccc2ccccc12)C(F)(F)F
InChIInChI=1S/C24H16F3N3O/c25-24(26,27)23(31,22-20-9-5-4-6-16(20)12-13-28-22)18-10-11-21-17(14-18)15-29-30(21)19-7-2-1-3-8-19/h1-15,31H
InChIKeyZQFUOZANTCBESU-UHFFFAOYSA-N
XLogP5.37
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.41
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-isoquinolin-1-yl-1-(1-phenylindazol-5-yl)ethanol?
The IUPAC name of 2,2,2-trifluoro-1-isoquinolin-1-yl-1-(1-phenylindazol-5-yl)ethanol (CID 15980815) is 2,2,2-trifluoro-1-isoquinolin-1-yl-1-(1-phenylindazol-5-yl)ethanol.
What is the SMILES notation for 2,2,2-trifluoro-1-isoquinolin-1-yl-1-(1-phenylindazol-5-yl)ethanol?
The canonical SMILES for 2,2,2-trifluoro-1-isoquinolin-1-yl-1-(1-phenylindazol-5-yl)ethanol is OC(c1ccc2c(cnn2-c2ccccc2)c1)(c1nccc2ccccc12)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-isoquinolin-1-yl-1-(1-phenylindazol-5-yl)ethanol?
The InChIKey is ZQFUOZANTCBESU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F3N3O/c25-24(26,27)23(31,22-20-9-5-4-6-16(20)12-13-28-22)18-10-11-21-17(14-18)15-29-30(21)19-7-2-1-3-8-19/h1-15,31H.
What are the key properties of 2,2,2-trifluoro-1-isoquinolin-1-yl-1-(1-phenylindazol-5-yl)ethanol?
2,2,2-trifluoro-1-isoquinolin-1-yl-1-(1-phenylindazol-5-yl)ethanol has a molecular weight of 419.41 g/mol, XLogP of 5.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-isoquinolin-1-yl-1-(1-phenylindazol-5-yl)ethanol is sourced from PubChem (CID 15980815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).