2-[4-[4-[[4-[(3,5-difluoro-4-pyridinyl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

C26H23F8N3O — CID 89215764

IUPAC2-[4-[4-[[4-[(3,5-difluoro-4-pyridinyl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESOC(c1ccc(-c2ccc(CN3CCN(Cc4c(F)cncc4F)CC3)cc2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C26H23F8N3O/c27-22-13-35-14-23(28)21(22)16-37-11-9-36(10-12-37)15-17-1-3-18(4-2-17)19-5-7-20(8-6-19)24(38,25(29,30)31)26(32,33)34/h1-8,13-14,38H,9-12,15-16H2
InChIKeyGSYPGKRODZPCQA-UHFFFAOYSA-N
MW545.47 g/mol
LogP5.66
Rot. Bonds6

About 2-[4-[4-[[4-[(3,5-difluoro-4-pyridinyl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

2-[4-[4-[[4-[(3,5-difluoro-4-pyridinyl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 89215764) has the molecular formula C26H23F8N3O and a molecular weight of 545.47 g/mol. Its IUPAC name is 2-[4-[4-[[4-[(3,5-difluoro-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-[(3,5-difluoro-4-pyridinyl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID89215764
Molecular FormulaC26H23F8N3O
Molecular Weight545.47 g/mol
Exact Mass545.17
IUPAC Name2-[4-[4-[[4-[(3,5-difluoro-4-pyridinyl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESOC(c1ccc(-c2ccc(CN3CCN(Cc4c(F)cncc4F)CC3)cc2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C26H23F8N3O/c27-22-13-35-14-23(28)21(22)16-37-11-9-36(10-12-37)15-17-1-3-18(4-2-17)19-5-7-20(8-6-19)24(38,25(29,30)31)26(32,33)34/h1-8,13-14,38H,9-12,15-16H2
InChIKeyGSYPGKRODZPCQA-UHFFFAOYSA-N
XLogP5.66
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.47
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[4-[(3,5-difluoro-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-[(3,5-difluoro-4-pyridinyl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 89215764) is 2-[4-[4-[[4-[(3,5-difluoro-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-[(3,5-difluoro-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-[(3,5-difluoro-4-pyridinyl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is OC(c1ccc(-c2ccc(CN3CCN(Cc4c(F)cncc4F)CC3)cc2)cc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-[4-[4-[[4-[(3,5-difluoro-4-pyridinyl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is GSYPGKRODZPCQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F8N3O/c27-22-13-35-14-23(28)21(22)16-37-11-9-36(10-12-37)15-17-1-3-18(4-2-17)19-5-7-20(8-6-19)24(38,25(29,30)31)26(32,33)34/h1-8,13-14,38H,9-12,15-16H2.
What are the key properties of 2-[4-[4-[[4-[(3,5-difluoro-4-pyridinyl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[4-[4-[[4-[(3,5-difluoro-4-pyridinyl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 545.47 g/mol, XLogP of 5.66, 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-[(3,5-difluoro-4-pyridinyl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 89215764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).