2,2,2-trifluoro-1-isoquinolin-4-yl-1-(1-phenylindazol-5-yl)ethanol

C24H16F3N3O — CID 15980816

IUPAC2,2,2-trifluoro-1-isoquinolin-4-yl-1-(1-phenylindazol-5-yl)ethanol
SMILESOC(c1ccc2c(cnn2-c2ccccc2)c1)(c1cncc2ccccc12)C(F)(F)F
InChIInChI=1S/C24H16F3N3O/c25-24(26,27)23(31,21-15-28-13-16-6-4-5-9-20(16)21)18-10-11-22-17(12-18)14-29-30(22)19-7-2-1-3-8-19/h1-15,31H
InChIKeyGOPABWPSQSWDJL-UHFFFAOYSA-N
MW419.41 g/mol
LogP5.37
Rot. Bonds3

About 2,2,2-trifluoro-1-isoquinolin-4-yl-1-(1-phenylindazol-5-yl)ethanol

2,2,2-trifluoro-1-isoquinolin-4-yl-1-(1-phenylindazol-5-yl)ethanol (PubChem CID 15980816) has the molecular formula C24H16F3N3O and a molecular weight of 419.41 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-isoquinolin-4-yl-1-(1-phenylindazol-5-yl)ethanol.

Molecular Properties

Compound Name2,2,2-trifluoro-1-isoquinolin-4-yl-1-(1-phenylindazol-5-yl)ethanol
PubChem CID15980816
Molecular FormulaC24H16F3N3O
Molecular Weight419.41 g/mol
Exact Mass419.12
IUPAC Name2,2,2-trifluoro-1-isoquinolin-4-yl-1-(1-phenylindazol-5-yl)ethanol
SMILESOC(c1ccc2c(cnn2-c2ccccc2)c1)(c1cncc2ccccc12)C(F)(F)F
InChIInChI=1S/C24H16F3N3O/c25-24(26,27)23(31,21-15-28-13-16-6-4-5-9-20(16)21)18-10-11-22-17(12-18)14-29-30(22)19-7-2-1-3-8-19/h1-15,31H
InChIKeyGOPABWPSQSWDJL-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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Related Compounds

CID 46888391
CID 46888391
CID 90252812
CID 90252812
CID 90252814
CID 90252814
CID 90252834
CID 90252834
CID 90252850
CID 90252850
CID 90252851
CID 90252851
CID 90252852
CID 90252852
CID 90252957
CID 90252957
CID 118496546
CID 118496546
CID 46888416
CID 46888416
CID 46888440
CID 46888440
CID 46888442
CID 46888442

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-isoquinolin-4-yl-1-(1-phenylindazol-5-yl)ethanol?
The IUPAC name of 2,2,2-trifluoro-1-isoquinolin-4-yl-1-(1-phenylindazol-5-yl)ethanol (CID 15980816) is 2,2,2-trifluoro-1-isoquinolin-4-yl-1-(1-phenylindazol-5-yl)ethanol.
What is the SMILES notation for 2,2,2-trifluoro-1-isoquinolin-4-yl-1-(1-phenylindazol-5-yl)ethanol?
The canonical SMILES for 2,2,2-trifluoro-1-isoquinolin-4-yl-1-(1-phenylindazol-5-yl)ethanol is OC(c1ccc2c(cnn2-c2ccccc2)c1)(c1cncc2ccccc12)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-isoquinolin-4-yl-1-(1-phenylindazol-5-yl)ethanol?
The InChIKey is GOPABWPSQSWDJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F3N3O/c25-24(26,27)23(31,21-15-28-13-16-6-4-5-9-20(16)21)18-10-11-22-17(12-18)14-29-30(22)19-7-2-1-3-8-19/h1-15,31H.
What are the key properties of 2,2,2-trifluoro-1-isoquinolin-4-yl-1-(1-phenylindazol-5-yl)ethanol?
2,2,2-trifluoro-1-isoquinolin-4-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-4-yl-1-(1-phenylindazol-5-yl)ethanol is sourced from PubChem (CID 15980816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).