2-[4-[4-[[4-[(2-bromo-4-pyridinyl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

C26H24BrF6N3O — CID 71471240

IUPAC2-[4-[4-[[4-[(2-bromo-4-pyridinyl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESOC(c1ccc(-c2ccc(CN3CCN(Cc4ccnc(Br)c4)CC3)cc2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C26H24BrF6N3O/c27-23-15-19(9-10-34-23)17-36-13-11-35(12-14-36)16-18-1-3-20(4-2-18)21-5-7-22(8-6-21)24(37,25(28,29)30)26(31,32)33/h1-10,15,37H,11-14,16-17H2
InChIKeyHOSVKMYYXLJNAG-UHFFFAOYSA-N
MW588.39 g/mol
LogP6.14
Rot. Bonds6

About 2-[4-[4-[[4-[(2-bromo-4-pyridinyl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

2-[4-[4-[[4-[(2-bromo-4-pyridinyl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 71471240) has the molecular formula C26H24BrF6N3O and a molecular weight of 588.39 g/mol. Its IUPAC name is 2-[4-[4-[[4-[(2-bromo-4-pyridinyl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[4-[4-[[4-[(2-bromo-4-pyridinyl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID71471240
Molecular FormulaC26H24BrF6N3O
Molecular Weight588.39 g/mol
Exact Mass587.10
IUPAC Name2-[4-[4-[[4-[(2-bromo-4-pyridinyl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESOC(c1ccc(-c2ccc(CN3CCN(Cc4ccnc(Br)c4)CC3)cc2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C26H24BrF6N3O/c27-23-15-19(9-10-34-23)17-36-13-11-35(12-14-36)16-18-1-3-20(4-2-18)21-5-7-22(8-6-21)24(37,25(28,29)30)26(31,32)33/h1-10,15,37H,11-14,16-17H2
InChIKeyHOSVKMYYXLJNAG-UHFFFAOYSA-N
XLogP6.14
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.39
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[4-[(2-bromo-4-pyridinyl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[4-[4-[[4-[(2-bromo-4-pyridinyl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 71471240) is 2-[4-[4-[[4-[(2-bromo-4-pyridinyl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[4-[4-[[4-[(2-bromo-4-pyridinyl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[4-[4-[[4-[(2-bromo-4-pyridinyl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is OC(c1ccc(-c2ccc(CN3CCN(Cc4ccnc(Br)c4)CC3)cc2)cc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-[4-[4-[[4-[(2-bromo-4-pyridinyl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is HOSVKMYYXLJNAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24BrF6N3O/c27-23-15-19(9-10-34-23)17-36-13-11-35(12-14-36)16-18-1-3-20(4-2-18)21-5-7-22(8-6-21)24(37,25(28,29)30)26(31,32)33/h1-10,15,37H,11-14,16-17H2.
What are the key properties of 2-[4-[4-[[4-[(2-bromo-4-pyridinyl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[4-[4-[[4-[(2-bromo-4-pyridinyl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 588.39 g/mol, XLogP of 6.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[[4-[(2-bromo-4-pyridinyl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 71471240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).