1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol

C27H24F9N3O — CID 46891638

IUPAC1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol
SMILESOC(c1ccc(-c2ccc(CN3CCN(Cc4ccc(C(F)(F)F)nc4)CC3)cc2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C27H24F9N3O/c28-25(29,30)23-10-3-19(15-37-23)17-39-13-11-38(12-14-39)16-18-1-4-20(5-2-18)21-6-8-22(9-7-21)24(40,26(31,32)33)27(34,35)36/h1-10,15,40H,11-14,16-17H2
InChIKeyYJKWVJPZMNRTSX-UHFFFAOYSA-N
MW577.49 g/mol
LogP6.40
Rot. Bonds6

About 1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol

1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol (PubChem CID 46891638) has the molecular formula C27H24F9N3O and a molecular weight of 577.49 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol
PubChem CID46891638
Molecular FormulaC27H24F9N3O
Molecular Weight577.49 g/mol
Exact Mass577.18
IUPAC Name1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol
SMILESOC(c1ccc(-c2ccc(CN3CCN(Cc4ccc(C(F)(F)F)nc4)CC3)cc2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C27H24F9N3O/c28-25(29,30)23-10-3-19(15-37-23)17-39-13-11-38(12-14-39)16-18-1-4-20(5-2-18)21-6-8-22(9-7-21)24(40,26(31,32)33)27(34,35)36/h1-10,15,40H,11-14,16-17H2
InChIKeyYJKWVJPZMNRTSX-UHFFFAOYSA-N
XLogP6.40
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.49
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-[[6-(trifluoromethyl)-3-pyridinyl]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-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol (CID 46891638) is 1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-[[6-(trifluoromethyl)-3-pyridinyl]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-[[6-(trifluoromethyl)-3-pyridinyl]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-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol is OC(c1ccc(-c2ccc(CN3CCN(Cc4ccc(C(F)(F)F)nc4)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-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol?
The InChIKey is YJKWVJPZMNRTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F9N3O/c28-25(29,30)23-10-3-19(15-37-23)17-39-13-11-38(12-14-39)16-18-1-4-20(5-2-18)21-6-8-22(9-7-21)24(40,26(31,32)33)27(34,35)36/h1-10,15,40H,11-14,16-17H2.
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol?
1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol has a molecular weight of 577.49 g/mol, XLogP of 6.40, 6 rotatable bonds, 1 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-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol is sourced from PubChem (CID 46891638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).