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

C26H31F6N3O — CID 46937225

IUPAC1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-(piperidin-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/C26H31F6N3O/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/h3-10,20,33,36H,1-2,11-18H2
InChIKeyHUKMGIXLEPIVGI-UHFFFAOYSA-N
MW515.54 g/mol
LogP4.78
Rot. Bonds6

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

1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-(piperidin-3-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol (PubChem CID 46937225) has the molecular formula C26H31F6N3O and a molecular weight of 515.54 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-(piperidin-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-(piperidin-3-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol
PubChem CID46937225
Molecular FormulaC26H31F6N3O
Molecular Weight515.54 g/mol
Exact Mass515.24
IUPAC Name1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-(piperidin-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/C26H31F6N3O/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/h3-10,20,33,36H,1-2,11-18H2
InChIKeyHUKMGIXLEPIVGI-UHFFFAOYSA-N
XLogP4.78
TPSA38.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.54
LogP ≤ 54.78
H-Bond Donors ≤ 52
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-(piperidin-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-(piperidin-3-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol (CID 46937225) is 1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-(piperidin-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-(piperidin-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-(piperidin-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-(piperidin-3-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol?
The InChIKey is HUKMGIXLEPIVGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F6N3O/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/h3-10,20,33,36H,1-2,11-18H2.
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-(piperidin-3-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol?
1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-(piperidin-3-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol has a molecular weight of 515.54 g/mol, XLogP of 4.78, 6 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-(piperidin-3-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol is sourced from PubChem (CID 46937225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).