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

C28H25F9N2O — CID 46850824

IUPAC1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol
SMILESOC(c1ccc(-c2ccc(CN3CCN(Cc4cccc(C(F)(F)F)c4)CC3)cc2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C28H25F9N2O/c29-26(30,31)24-3-1-2-20(16-24)18-39-14-12-38(13-15-39)17-19-4-6-21(7-5-19)22-8-10-23(11-9-22)25(40,27(32,33)34)28(35,36)37/h1-11,16,40H,12-15,17-18H2
InChIKeyLDDIWUSRRDBTKJ-UHFFFAOYSA-N
MW576.50 g/mol
LogP7.00
Rot. Bonds6

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

1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol (PubChem CID 46850824) has the molecular formula C28H25F9N2O and a molecular weight of 576.50 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-[[3-(trifluoromethyl)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-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol
PubChem CID46850824
Molecular FormulaC28H25F9N2O
Molecular Weight576.50 g/mol
Exact Mass576.18
IUPAC Name1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol
SMILESOC(c1ccc(-c2ccc(CN3CCN(Cc4cccc(C(F)(F)F)c4)CC3)cc2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C28H25F9N2O/c29-26(30,31)24-3-1-2-20(16-24)18-39-14-12-38(13-15-39)17-19-4-6-21(7-5-19)22-8-10-23(11-9-22)25(40,27(32,33)34)28(35,36)37/h1-11,16,40H,12-15,17-18H2
InChIKeyLDDIWUSRRDBTKJ-UHFFFAOYSA-N
XLogP7.00
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.50
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-[[3-(trifluoromethyl)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-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol (CID 46850824) is 1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-[[3-(trifluoromethyl)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-[[3-(trifluoromethyl)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-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol is OC(c1ccc(-c2ccc(CN3CCN(Cc4cccc(C(F)(F)F)c4)CC3)cc2)cc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol?
The InChIKey is LDDIWUSRRDBTKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F9N2O/c29-26(30,31)24-3-1-2-20(16-24)18-39-14-12-38(13-15-39)17-19-4-6-21(7-5-19)22-8-10-23(11-9-22)25(40,27(32,33)34)28(35,36)37/h1-11,16,40H,12-15,17-18H2.
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol?
1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol has a molecular weight of 576.50 g/mol, XLogP of 7.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol is sourced from PubChem (CID 46850824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).