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

C26H25F6N3O — CID 46891655

IUPAC1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol
SMILESOC(c1ccc(-c2ccc(CN3CCN(Cc4ccccn4)CC3)cc2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C26H25F6N3O/c27-25(28,29)24(36,26(30,31)32)22-10-8-21(9-11-22)20-6-4-19(5-7-20)17-34-13-15-35(16-14-34)18-23-3-1-2-12-33-23/h1-12,36H,13-18H2
InChIKeyMJJUSIUPGPSRAN-UHFFFAOYSA-N
MW509.49 g/mol
LogP5.38
Rot. Bonds6

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

1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol (PubChem CID 46891655) has the molecular formula C26H25F6N3O and a molecular weight of 509.49 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol
PubChem CID46891655
Molecular FormulaC26H25F6N3O
Molecular Weight509.49 g/mol
Exact Mass509.19
IUPAC Name1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol
SMILESOC(c1ccc(-c2ccc(CN3CCN(Cc4ccccn4)CC3)cc2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C26H25F6N3O/c27-25(28,29)24(36,26(30,31)32)22-10-8-21(9-11-22)20-6-4-19(5-7-20)17-34-13-15-35(16-14-34)18-23-3-1-2-12-33-23/h1-12,36H,13-18H2
InChIKeyMJJUSIUPGPSRAN-UHFFFAOYSA-N
XLogP5.38
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.49
LogP ≤ 55.38
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-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol?
The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol (CID 46891655) is 1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-(pyridin-2-ylmethyl)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-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol?
The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol is OC(c1ccc(-c2ccc(CN3CCN(Cc4ccccn4)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-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol?
The InChIKey is MJJUSIUPGPSRAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F6N3O/c27-25(28,29)24(36,26(30,31)32)22-10-8-21(9-11-22)20-6-4-19(5-7-20)17-34-13-15-35(16-14-34)18-23-3-1-2-12-33-23/h1-12,36H,13-18H2.
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol?
1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol has a molecular weight of 509.49 g/mol, XLogP of 5.38, 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-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol is sourced from PubChem (CID 46891655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).