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

C30H27F6N3O — CID 46891652

IUPAC1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-(isoquinolin-3-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol
SMILESOC(c1ccc(-c2ccc(CN3CCN(Cc4cc5ccccc5cn4)CC3)cc2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C30H27F6N3O/c31-29(32,33)28(40,30(34,35)36)26-11-9-23(10-12-26)22-7-5-21(6-8-22)19-38-13-15-39(16-14-38)20-27-17-24-3-1-2-4-25(24)18-37-27/h1-12,17-18,40H,13-16,19-20H2
InChIKeyZEINLNYJWLPAAD-UHFFFAOYSA-N
MW559.55 g/mol
LogP6.53
Rot. Bonds6

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

1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-(isoquinolin-3-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol (PubChem CID 46891652) has the molecular formula C30H27F6N3O and a molecular weight of 559.55 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-(isoquinolin-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-(isoquinolin-3-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol
PubChem CID46891652
Molecular FormulaC30H27F6N3O
Molecular Weight559.55 g/mol
Exact Mass559.21
IUPAC Name1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-(isoquinolin-3-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol
SMILESOC(c1ccc(-c2ccc(CN3CCN(Cc4cc5ccccc5cn4)CC3)cc2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C30H27F6N3O/c31-29(32,33)28(40,30(34,35)36)26-11-9-23(10-12-26)22-7-5-21(6-8-22)19-38-13-15-39(16-14-38)20-27-17-24-3-1-2-4-25(24)18-37-27/h1-12,17-18,40H,13-16,19-20H2
InChIKeyZEINLNYJWLPAAD-UHFFFAOYSA-N
XLogP6.53
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.55
LogP ≤ 56.53
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-(isoquinolin-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-(isoquinolin-3-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol (CID 46891652) is 1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-(isoquinolin-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-(isoquinolin-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-(isoquinolin-3-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol is OC(c1ccc(-c2ccc(CN3CCN(Cc4cc5ccccc5cn4)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-(isoquinolin-3-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol?
The InChIKey is ZEINLNYJWLPAAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F6N3O/c31-29(32,33)28(40,30(34,35)36)26-11-9-23(10-12-26)22-7-5-21(6-8-22)19-38-13-15-39(16-14-38)20-27-17-24-3-1-2-4-25(24)18-37-27/h1-12,17-18,40H,13-16,19-20H2.
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-(isoquinolin-3-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol?
1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-(isoquinolin-3-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol has a molecular weight of 559.55 g/mol, XLogP of 6.53, 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-(isoquinolin-3-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol is sourced from PubChem (CID 46891652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).