1,1,1-trifluoro-3-(4-fluoroindol-1-yl)-2-[1-(4-fluorophenyl)-1H-isoindol-5-yl]propan-2-ol

C25H17F5N2O — CID 71213214

IUPAC1,1,1-trifluoro-3-(4-fluoroindol-1-yl)-2-[1-(4-fluorophenyl)-1H-isoindol-5-yl]propan-2-ol
SMILESOC(Cn1ccc2c(F)cccc21)(c1ccc2c(c1)C=NC2c1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C25H17F5N2O/c26-18-7-4-15(5-8-18)23-19-9-6-17(12-16(19)13-31-23)24(33,25(28,29)30)14-32-11-10-20-21(27)2-1-3-22(20)32/h1-13,23,33H,14H2
InChIKeyGBSDMOOQNREPEV-UHFFFAOYSA-N
MW456.41 g/mol
LogP5.89
Rot. Bonds4

About 1,1,1-trifluoro-3-(4-fluoroindol-1-yl)-2-[1-(4-fluorophenyl)-1H-isoindol-5-yl]propan-2-ol

1,1,1-trifluoro-3-(4-fluoroindol-1-yl)-2-[1-(4-fluorophenyl)-1H-isoindol-5-yl]propan-2-ol (PubChem CID 71213214) has the molecular formula C25H17F5N2O and a molecular weight of 456.41 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-(4-fluoroindol-1-yl)-2-[1-(4-fluorophenyl)-1H-isoindol-5-yl]propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-3-(4-fluoroindol-1-yl)-2-[1-(4-fluorophenyl)-1H-isoindol-5-yl]propan-2-ol
PubChem CID71213214
Molecular FormulaC25H17F5N2O
Molecular Weight456.41 g/mol
Exact Mass456.13
IUPAC Name1,1,1-trifluoro-3-(4-fluoroindol-1-yl)-2-[1-(4-fluorophenyl)-1H-isoindol-5-yl]propan-2-ol
SMILESOC(Cn1ccc2c(F)cccc21)(c1ccc2c(c1)C=NC2c1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C25H17F5N2O/c26-18-7-4-15(5-8-18)23-19-9-6-17(12-16(19)13-31-23)24(33,25(28,29)30)14-32-11-10-20-21(27)2-1-3-22(20)32/h1-13,23,33H,14H2
InChIKeyGBSDMOOQNREPEV-UHFFFAOYSA-N
XLogP5.89
TPSA37.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.41
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-(4-fluoroindol-1-yl)-2-[1-(4-fluorophenyl)-1H-isoindol-5-yl]propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-3-(4-fluoroindol-1-yl)-2-[1-(4-fluorophenyl)-1H-isoindol-5-yl]propan-2-ol (CID 71213214) is 1,1,1-trifluoro-3-(4-fluoroindol-1-yl)-2-[1-(4-fluorophenyl)-1H-isoindol-5-yl]propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-3-(4-fluoroindol-1-yl)-2-[1-(4-fluorophenyl)-1H-isoindol-5-yl]propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-3-(4-fluoroindol-1-yl)-2-[1-(4-fluorophenyl)-1H-isoindol-5-yl]propan-2-ol is OC(Cn1ccc2c(F)cccc21)(c1ccc2c(c1)C=NC2c1ccc(F)cc1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3-(4-fluoroindol-1-yl)-2-[1-(4-fluorophenyl)-1H-isoindol-5-yl]propan-2-ol?
The InChIKey is GBSDMOOQNREPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F5N2O/c26-18-7-4-15(5-8-18)23-19-9-6-17(12-16(19)13-31-23)24(33,25(28,29)30)14-32-11-10-20-21(27)2-1-3-22(20)32/h1-13,23,33H,14H2.
What are the key properties of 1,1,1-trifluoro-3-(4-fluoroindol-1-yl)-2-[1-(4-fluorophenyl)-1H-isoindol-5-yl]propan-2-ol?
1,1,1-trifluoro-3-(4-fluoroindol-1-yl)-2-[1-(4-fluorophenyl)-1H-isoindol-5-yl]propan-2-ol has a molecular weight of 456.41 g/mol, XLogP of 5.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-(4-fluoroindol-1-yl)-2-[1-(4-fluorophenyl)-1H-isoindol-5-yl]propan-2-ol is sourced from PubChem (CID 71213214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).