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

C26H25F6N3O — CID 46891642

IUPAC1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol
SMILESOC(c1ccc(-c2ccc(CN3CCN(Cc4cccnc4)CC3)cc2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C26H25F6N3O/c27-25(28,29)24(36,26(30,31)32)23-9-7-22(8-10-23)21-5-3-19(4-6-21)17-34-12-14-35(15-13-34)18-20-2-1-11-33-16-20/h1-11,16,36H,12-15,17-18H2
InChIKeyYTSXUJYEPJBEGC-UHFFFAOYSA-N
MW509.49 g/mol
LogP5.38
Rot. Bonds6

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

1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol (PubChem CID 46891642) 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-3-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-3-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol
PubChem CID46891642
Molecular FormulaC26H25F6N3O
Molecular Weight509.49 g/mol
Exact Mass509.19
IUPAC Name1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol
SMILESOC(c1ccc(-c2ccc(CN3CCN(Cc4cccnc4)CC3)cc2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C26H25F6N3O/c27-25(28,29)24(36,26(30,31)32)23-9-7-22(8-10-23)21-5-3-19(4-6-21)17-34-12-14-35(15-13-34)18-20-2-1-11-33-16-20/h1-11,16,36H,12-15,17-18H2
InChIKeyYTSXUJYEPJBEGC-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-3-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-3-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol (CID 46891642) is 1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-(pyridin-3-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-3-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-3-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol is OC(c1ccc(-c2ccc(CN3CCN(Cc4cccnc4)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-3-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol?
The InChIKey is YTSXUJYEPJBEGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F6N3O/c27-25(28,29)24(36,26(30,31)32)23-9-7-22(8-10-23)21-5-3-19(4-6-21)17-34-12-14-35(15-13-34)18-20-2-1-11-33-16-20/h1-11,16,36H,12-15,17-18H2.
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol?
1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-(pyridin-3-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-3-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol is sourced from PubChem (CID 46891642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).