2,2,2-trifluoro-1-(4-methylsulfanylphenyl)-1-(1-phenyl-2,3-dihydroindazol-5-yl)ethanol

C22H19F3N2OS — CID 143372120

IUPAC2,2,2-trifluoro-1-(4-methylsulfanylphenyl)-1-(1-phenyl-2,3-dihydroindazol-5-yl)ethanol
SMILESCSc1ccc(C(O)(c2ccc3c(c2)CNN3c2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C22H19F3N2OS/c1-29-19-10-7-16(8-11-19)21(28,22(23,24)25)17-9-12-20-15(13-17)14-26-27(20)18-5-3-2-4-6-18/h2-13,26,28H,14H2,1H3
InChIKeyAPDFXUDIMKEMDJ-UHFFFAOYSA-N
MW416.47 g/mol
LogP5.36
Rot. Bonds4

About 2,2,2-trifluoro-1-(4-methylsulfanylphenyl)-1-(1-phenyl-2,3-dihydroindazol-5-yl)ethanol

2,2,2-trifluoro-1-(4-methylsulfanylphenyl)-1-(1-phenyl-2,3-dihydroindazol-5-yl)ethanol (PubChem CID 143372120) has the molecular formula C22H19F3N2OS and a molecular weight of 416.47 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-(4-methylsulfanylphenyl)-1-(1-phenyl-2,3-dihydroindazol-5-yl)ethanol.

Molecular Properties

Compound Name2,2,2-trifluoro-1-(4-methylsulfanylphenyl)-1-(1-phenyl-2,3-dihydroindazol-5-yl)ethanol
PubChem CID143372120
Molecular FormulaC22H19F3N2OS
Molecular Weight416.47 g/mol
Exact Mass416.12
IUPAC Name2,2,2-trifluoro-1-(4-methylsulfanylphenyl)-1-(1-phenyl-2,3-dihydroindazol-5-yl)ethanol
SMILESCSc1ccc(C(O)(c2ccc3c(c2)CNN3c2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C22H19F3N2OS/c1-29-19-10-7-16(8-11-19)21(28,22(23,24)25)17-9-12-20-15(13-17)14-26-27(20)18-5-3-2-4-6-18/h2-13,26,28H,14H2,1H3
InChIKeyAPDFXUDIMKEMDJ-UHFFFAOYSA-N
XLogP5.36
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.47
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-[3,3,3-trifluoro-2-[1-(4-fluorophenyl)-2,3-dihydroindazol-5-yl]-2-hydroxypropyl]indole-5-carboxylate
CID 143372225
cyclopropanecarboxamide;1-[1-(4-fluorophenyl)-2,3-dihydroindazol-5-yl]-5-phenylpyrrolidin-2-one
CID 154641932
2,2,2-trifluoro-1-(4-methoxyphenyl)-1-(1-phenylindazol-5-yl)ethanol
CID 15980493
1-(4-chlorophenyl)-2,2,2-trifluoro-1-(1-phenylindazol-5-yl)ethanol
CID 15980364
1,1,1-trifluoro-2-(4-methylsulfanylphenyl)butan-2-ol
CID 83958412
N-[(3S)-1-[1-(4-fluorophenyl)-2,3-dihydroindazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide
CID 154993998
hydrogen peroxide;methylsulfanylbenzene
CID 87661079
2,2,2-trifluoro-1-(3-fluoro-4-methoxyphenyl)-1-(1-phenylindazol-5-yl)ethanol
CID 15980495
2-fluoro-6-[1-(4-fluorophenyl)-2,3-dihydroindazol-5-yl]-7-phenyl-6-azaspiro[3.4]octan-5-one
CID 154993882
3-[difluoro-(4-methylsulfanylphenyl)methyl]pyrrolidine
CID 116839106
2-[1-methyl-5-(trifluoromethyl)-2,3-dihydroindol-2-yl]propan-2-ol
CID 117200631
[(3R,4R)-4-(4-methylsulfanylphenyl)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol
CID 11245514

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-(4-methylsulfanylphenyl)-1-(1-phenyl-2,3-dihydroindazol-5-yl)ethanol?
The IUPAC name of 2,2,2-trifluoro-1-(4-methylsulfanylphenyl)-1-(1-phenyl-2,3-dihydroindazol-5-yl)ethanol (CID 143372120) is 2,2,2-trifluoro-1-(4-methylsulfanylphenyl)-1-(1-phenyl-2,3-dihydroindazol-5-yl)ethanol.
What is the SMILES notation for 2,2,2-trifluoro-1-(4-methylsulfanylphenyl)-1-(1-phenyl-2,3-dihydroindazol-5-yl)ethanol?
The canonical SMILES for 2,2,2-trifluoro-1-(4-methylsulfanylphenyl)-1-(1-phenyl-2,3-dihydroindazol-5-yl)ethanol is CSc1ccc(C(O)(c2ccc3c(c2)CNN3c2ccccc2)C(F)(F)F)cc1.
What is the InChIKey of 2,2,2-trifluoro-1-(4-methylsulfanylphenyl)-1-(1-phenyl-2,3-dihydroindazol-5-yl)ethanol?
The InChIKey is APDFXUDIMKEMDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N2OS/c1-29-19-10-7-16(8-11-19)21(28,22(23,24)25)17-9-12-20-15(13-17)14-26-27(20)18-5-3-2-4-6-18/h2-13,26,28H,14H2,1H3.
What are the key properties of 2,2,2-trifluoro-1-(4-methylsulfanylphenyl)-1-(1-phenyl-2,3-dihydroindazol-5-yl)ethanol?
2,2,2-trifluoro-1-(4-methylsulfanylphenyl)-1-(1-phenyl-2,3-dihydroindazol-5-yl)ethanol has a molecular weight of 416.47 g/mol, XLogP of 5.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-(4-methylsulfanylphenyl)-1-(1-phenyl-2,3-dihydroindazol-5-yl)ethanol is sourced from PubChem (CID 143372120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).