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

C27H27F6N3O — CID 51035446

IUPAC1,1,1,3,3,3-hexafluoro-2-[3-methyl-4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol
SMILESCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1-c1ccc(CN2CCN(Cc3ccncc3)CC2)cc1
InChIInChI=1S/C27H27F6N3O/c1-19-16-23(25(37,26(28,29)30)27(31,32)33)6-7-24(19)22-4-2-20(3-5-22)17-35-12-14-36(15-13-35)18-21-8-10-34-11-9-21/h2-11,16,37H,12-15,17-18H2,1H3
InChIKeyJWMVVKIBOQCNKQ-UHFFFAOYSA-N
MW523.52 g/mol
LogP5.69
Rot. Bonds6

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

1,1,1,3,3,3-hexafluoro-2-[3-methyl-4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol (PubChem CID 51035446) has the molecular formula C27H27F6N3O and a molecular weight of 523.52 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-[3-methyl-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-methyl-4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol
PubChem CID51035446
Molecular FormulaC27H27F6N3O
Molecular Weight523.52 g/mol
Exact Mass523.21
IUPAC Name1,1,1,3,3,3-hexafluoro-2-[3-methyl-4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol
SMILESCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1-c1ccc(CN2CCN(Cc3ccncc3)CC2)cc1
InChIInChI=1S/C27H27F6N3O/c1-19-16-23(25(37,26(28,29)30)27(31,32)33)6-7-24(19)22-4-2-20(3-5-22)17-35-12-14-36(15-13-35)18-21-8-10-34-11-9-21/h2-11,16,37H,12-15,17-18H2,1H3
InChIKeyJWMVVKIBOQCNKQ-UHFFFAOYSA-N
XLogP5.69
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.52
LogP ≤ 55.69
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-methyl-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-methyl-4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol (CID 51035446) is 1,1,1,3,3,3-hexafluoro-2-[3-methyl-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-methyl-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-methyl-4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol is Cc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1-c1ccc(CN2CCN(Cc3ccncc3)CC2)cc1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-[3-methyl-4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol?
The InChIKey is JWMVVKIBOQCNKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F6N3O/c1-19-16-23(25(37,26(28,29)30)27(31,32)33)6-7-24(19)22-4-2-20(3-5-22)17-35-12-14-36(15-13-35)18-21-8-10-34-11-9-21/h2-11,16,37H,12-15,17-18H2,1H3.
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-[3-methyl-4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol?
1,1,1,3,3,3-hexafluoro-2-[3-methyl-4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol has a molecular weight of 523.52 g/mol, XLogP of 5.69, 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-[3-methyl-4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol is sourced from PubChem (CID 51035446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).