2,2,2-trifluoro-1-(4-methoxy-3,5-dimethylphenyl)-1-(1-phenylindazol-5-yl)ethanol

C24H21F3N2O2 — CID 15980492

IUPAC2,2,2-trifluoro-1-(4-methoxy-3,5-dimethylphenyl)-1-(1-phenylindazol-5-yl)ethanol
SMILESCOc1c(C)cc(C(O)(c2ccc3c(cnn3-c3ccccc3)c2)C(F)(F)F)cc1C
InChIInChI=1S/C24H21F3N2O2/c1-15-11-19(12-16(2)22(15)31-3)23(30,24(25,26)27)18-9-10-21-17(13-18)14-28-29(21)20-7-5-4-6-8-20/h4-14,30H,1-3H3
InChIKeyUNSZUWFBPXYKKF-UHFFFAOYSA-N
MW426.44 g/mol
LogP5.45
Rot. Bonds4

About 2,2,2-trifluoro-1-(4-methoxy-3,5-dimethylphenyl)-1-(1-phenylindazol-5-yl)ethanol

2,2,2-trifluoro-1-(4-methoxy-3,5-dimethylphenyl)-1-(1-phenylindazol-5-yl)ethanol (PubChem CID 15980492) has the molecular formula C24H21F3N2O2 and a molecular weight of 426.44 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-(4-methoxy-3,5-dimethylphenyl)-1-(1-phenylindazol-5-yl)ethanol.

Molecular Properties

Compound Name2,2,2-trifluoro-1-(4-methoxy-3,5-dimethylphenyl)-1-(1-phenylindazol-5-yl)ethanol
PubChem CID15980492
Molecular FormulaC24H21F3N2O2
Molecular Weight426.44 g/mol
Exact Mass426.16
IUPAC Name2,2,2-trifluoro-1-(4-methoxy-3,5-dimethylphenyl)-1-(1-phenylindazol-5-yl)ethanol
SMILESCOc1c(C)cc(C(O)(c2ccc3c(cnn3-c3ccccc3)c2)C(F)(F)F)cc1C
InChIInChI=1S/C24H21F3N2O2/c1-15-11-19(12-16(2)22(15)31-3)23(30,24(25,26)27)18-9-10-21-17(13-18)14-28-29(21)20-7-5-4-6-8-20/h4-14,30H,1-3H3
InChIKeyUNSZUWFBPXYKKF-UHFFFAOYSA-N
XLogP5.45
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.44
LogP ≤ 55.45
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-(4-methoxy-3,5-dimethylphenyl)-1-(1-phenylindazol-5-yl)ethanol?
The IUPAC name of 2,2,2-trifluoro-1-(4-methoxy-3,5-dimethylphenyl)-1-(1-phenylindazol-5-yl)ethanol (CID 15980492) is 2,2,2-trifluoro-1-(4-methoxy-3,5-dimethylphenyl)-1-(1-phenylindazol-5-yl)ethanol.
What is the SMILES notation for 2,2,2-trifluoro-1-(4-methoxy-3,5-dimethylphenyl)-1-(1-phenylindazol-5-yl)ethanol?
The canonical SMILES for 2,2,2-trifluoro-1-(4-methoxy-3,5-dimethylphenyl)-1-(1-phenylindazol-5-yl)ethanol is COc1c(C)cc(C(O)(c2ccc3c(cnn3-c3ccccc3)c2)C(F)(F)F)cc1C.
What is the InChIKey of 2,2,2-trifluoro-1-(4-methoxy-3,5-dimethylphenyl)-1-(1-phenylindazol-5-yl)ethanol?
The InChIKey is UNSZUWFBPXYKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N2O2/c1-15-11-19(12-16(2)22(15)31-3)23(30,24(25,26)27)18-9-10-21-17(13-18)14-28-29(21)20-7-5-4-6-8-20/h4-14,30H,1-3H3.
What are the key properties of 2,2,2-trifluoro-1-(4-methoxy-3,5-dimethylphenyl)-1-(1-phenylindazol-5-yl)ethanol?
2,2,2-trifluoro-1-(4-methoxy-3,5-dimethylphenyl)-1-(1-phenylindazol-5-yl)ethanol has a molecular weight of 426.44 g/mol, XLogP of 5.45, 4 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-(4-methoxy-3,5-dimethylphenyl)-1-(1-phenylindazol-5-yl)ethanol is sourced from PubChem (CID 15980492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).