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

C32H29F6N3O — CID 52914833

IUPAC1,1,1,3,3,3-hexafluoro-2-[3-phenyl-4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol
SMILESOC(c1ccc(-c2ccc(CN3CCN(Cc4ccncc4)CC3)cc2)c(-c2ccccc2)c1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C32H29F6N3O/c33-31(34,35)30(42,32(36,37)38)27-10-11-28(29(20-27)25-4-2-1-3-5-25)26-8-6-23(7-9-26)21-40-16-18-41(19-17-40)22-24-12-14-39-15-13-24/h1-15,20,42H,16-19,21-22H2
InChIKeyBHMDAFLLVCQESQ-UHFFFAOYSA-N
MW585.59 g/mol
LogP7.05
Rot. Bonds7

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

1,1,1,3,3,3-hexafluoro-2-[3-phenyl-4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol (PubChem CID 52914833) 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-[3-phenyl-4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-[3-phenyl-4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol
PubChem CID52914833
Molecular FormulaC32H29F6N3O
Molecular Weight585.59 g/mol
Exact Mass585.22
IUPAC Name1,1,1,3,3,3-hexafluoro-2-[3-phenyl-4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol
SMILESOC(c1ccc(-c2ccc(CN3CCN(Cc4ccncc4)CC3)cc2)c(-c2ccccc2)c1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C32H29F6N3O/c33-31(34,35)30(42,32(36,37)38)27-10-11-28(29(20-27)25-4-2-1-3-5-25)26-8-6-23(7-9-26)21-40-16-18-41(19-17-40)22-24-12-14-39-15-13-24/h1-15,20,42H,16-19,21-22H2
InChIKeyBHMDAFLLVCQESQ-UHFFFAOYSA-N
XLogP7.05
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 ≤ 57.05
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-[3-phenyl-4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol?
The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[3-phenyl-4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol (CID 52914833) is 1,1,1,3,3,3-hexafluoro-2-[3-phenyl-4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoro-2-[3-phenyl-4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol?
The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-[3-phenyl-4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol is OC(c1ccc(-c2ccc(CN3CCN(Cc4ccncc4)CC3)cc2)c(-c2ccccc2)c1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-[3-phenyl-4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol?
The InChIKey is BHMDAFLLVCQESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F6N3O/c33-31(34,35)30(42,32(36,37)38)27-10-11-28(29(20-27)25-4-2-1-3-5-25)26-8-6-23(7-9-26)21-40-16-18-41(19-17-40)22-24-12-14-39-15-13-24/h1-15,20,42H,16-19,21-22H2.
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-[3-phenyl-4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol?
1,1,1,3,3,3-hexafluoro-2-[3-phenyl-4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol has a molecular weight of 585.59 g/mol, XLogP of 7.05, 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-[3-phenyl-4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol is sourced from PubChem (CID 52914833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).