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

C32H29F6N3O — CID 89215706

IUPAC1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-[phenyl(pyridin-4-yl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol
SMILESOC(c1ccc(-c2ccc(CN3CCN(C(c4ccccc4)c4ccncc4)CC3)cc2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C32H29F6N3O/c33-31(34,35)30(42,32(36,37)38)28-12-10-25(11-13-28)24-8-6-23(7-9-24)22-40-18-20-41(21-19-40)29(26-4-2-1-3-5-26)27-14-16-39-17-15-27/h1-17,29,42H,18-22H2
InChIKeyJWDPVQHVSBFDTI-UHFFFAOYSA-N
MW585.59 g/mol
LogP6.97
Rot. Bonds7

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

1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-[phenyl(pyridin-4-yl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol (PubChem CID 89215706) has the molecular formula C32H29F6N3O and a molecular weight of 585.59 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-[phenyl(pyridin-4-yl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-[phenyl(pyridin-4-yl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol
PubChem CID89215706
Molecular FormulaC32H29F6N3O
Molecular Weight585.59 g/mol
Exact Mass585.22
IUPAC Name1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-[phenyl(pyridin-4-yl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol
SMILESOC(c1ccc(-c2ccc(CN3CCN(C(c4ccccc4)c4ccncc4)CC3)cc2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C32H29F6N3O/c33-31(34,35)30(42,32(36,37)38)28-12-10-25(11-13-28)24-8-6-23(7-9-24)22-40-18-20-41(21-19-40)29(26-4-2-1-3-5-26)27-14-16-39-17-15-27/h1-17,29,42H,18-22H2
InChIKeyJWDPVQHVSBFDTI-UHFFFAOYSA-N
XLogP6.97
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.59
LogP ≤ 56.97
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-[phenyl(pyridin-4-yl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol?
The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-[phenyl(pyridin-4-yl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol (CID 89215706) is 1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-[phenyl(pyridin-4-yl)methyl]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-[phenyl(pyridin-4-yl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol?
The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-[phenyl(pyridin-4-yl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol is OC(c1ccc(-c2ccc(CN3CCN(C(c4ccccc4)c4ccncc4)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-[phenyl(pyridin-4-yl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol?
The InChIKey is JWDPVQHVSBFDTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F6N3O/c33-31(34,35)30(42,32(36,37)38)28-12-10-25(11-13-28)24-8-6-23(7-9-24)22-40-18-20-41(21-19-40)29(26-4-2-1-3-5-26)27-14-16-39-17-15-27/h1-17,29,42H,18-22H2.
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-[phenyl(pyridin-4-yl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol?
1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-[phenyl(pyridin-4-yl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol has a molecular weight of 585.59 g/mol, XLogP of 6.97, 7 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-[phenyl(pyridin-4-yl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol is sourced from PubChem (CID 89215706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).