1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-[[4-[4-(2-hydroxypropan-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol

C36H36F6N2O2 — CID 126651879

IUPAC1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-[[4-[4-(2-hydroxypropan-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol
SMILESCC(C)(O)c1ccc(-c2ccc(CN3CCN(Cc4ccc(-c5ccc(C(O)(C(F)(F)F)C(F)(F)F)cc5)cc4)CC3)cc2)cc1
InChIInChI=1S/C36H36F6N2O2/c1-33(2,45)31-15-11-29(12-16-31)27-7-3-25(4-8-27)23-43-19-21-44(22-20-43)24-26-5-9-28(10-6-26)30-13-17-32(18-14-30)34(46,35(37,38)39)36(40,41)42/h3-18,45-46H,19-24H2,1-2H3
InChIKeyNPUKEOVFHLDCDS-UHFFFAOYSA-N
MW642.68 g/mol
LogP7.88
Rot. Bonds8

About 1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-[[4-[4-(2-hydroxypropan-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol

1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-[[4-[4-(2-hydroxypropan-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol (PubChem CID 126651879) has the molecular formula C36H36F6N2O2 and a molecular weight of 642.68 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-[[4-[4-(2-hydroxypropan-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-[[4-[4-(2-hydroxypropan-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol
PubChem CID126651879
Molecular FormulaC36H36F6N2O2
Molecular Weight642.68 g/mol
Exact Mass642.27
IUPAC Name1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-[[4-[4-(2-hydroxypropan-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol
SMILESCC(C)(O)c1ccc(-c2ccc(CN3CCN(Cc4ccc(-c5ccc(C(O)(C(F)(F)F)C(F)(F)F)cc5)cc4)CC3)cc2)cc1
InChIInChI=1S/C36H36F6N2O2/c1-33(2,45)31-15-11-29(12-16-31)27-7-3-25(4-8-27)23-43-19-21-44(22-20-43)24-26-5-9-28(10-6-26)30-13-17-32(18-14-30)34(46,35(37,38)39)36(40,41)42/h3-18,45-46H,19-24H2,1-2H3
InChIKeyNPUKEOVFHLDCDS-UHFFFAOYSA-N
XLogP7.88
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.68
LogP ≤ 57.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-[[4-[4-(2-hydroxypropan-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-[[4-[4-(2-hydroxypropan-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol?
The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-[[4-[4-(2-hydroxypropan-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol (CID 126651879) is 1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-[[4-[4-(2-hydroxypropan-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-[[4-[4-(2-hydroxypropan-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol?
The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-[[4-[4-(2-hydroxypropan-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol is CC(C)(O)c1ccc(-c2ccc(CN3CCN(Cc4ccc(-c5ccc(C(O)(C(F)(F)F)C(F)(F)F)cc5)cc4)CC3)cc2)cc1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-[[4-[4-(2-hydroxypropan-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol?
The InChIKey is NPUKEOVFHLDCDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36F6N2O2/c1-33(2,45)31-15-11-29(12-16-31)27-7-3-25(4-8-27)23-43-19-21-44(22-20-43)24-26-5-9-28(10-6-26)30-13-17-32(18-14-30)34(46,35(37,38)39)36(40,41)42/h3-18,45-46H,19-24H2,1-2H3.
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-[[4-[4-(2-hydroxypropan-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol?
1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-[[4-[4-(2-hydroxypropan-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol has a molecular weight of 642.68 g/mol, XLogP of 7.88, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-[[4-[4-(2-hydroxypropan-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol is sourced from PubChem (CID 126651879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).