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

C27H27F6N3O — CID 71470550

IUPAC1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-(1-pyridin-4-ylethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol
SMILESCC(c1ccncc1)N1CCN(Cc2ccc(-c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C27H27F6N3O/c1-19(21-10-12-34-13-11-21)36-16-14-35(15-17-36)18-20-2-4-22(5-3-20)23-6-8-24(9-7-23)25(37,26(28,29)30)27(31,32)33/h2-13,19,37H,14-18H2,1H3
InChIKeyDNTMCNBTTISIRL-UHFFFAOYSA-N
MW523.52 g/mol
LogP5.94
Rot. Bonds6

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

1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-(1-pyridin-4-ylethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol (PubChem CID 71470550) 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-[4-[4-[[4-(1-pyridin-4-ylethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-(1-pyridin-4-ylethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol
PubChem CID71470550
Molecular FormulaC27H27F6N3O
Molecular Weight523.52 g/mol
Exact Mass523.21
IUPAC Name1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-(1-pyridin-4-ylethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol
SMILESCC(c1ccncc1)N1CCN(Cc2ccc(-c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C27H27F6N3O/c1-19(21-10-12-34-13-11-21)36-16-14-35(15-17-36)18-20-2-4-22(5-3-20)23-6-8-24(9-7-23)25(37,26(28,29)30)27(31,32)33/h2-13,19,37H,14-18H2,1H3
InChIKeyDNTMCNBTTISIRL-UHFFFAOYSA-N
XLogP5.94
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 ≤ 55.94
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-(1-pyridin-4-ylethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol?
The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-(1-pyridin-4-ylethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol (CID 71470550) is 1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-(1-pyridin-4-ylethyl)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-(1-pyridin-4-ylethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol?
The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-(1-pyridin-4-ylethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol is CC(c1ccncc1)N1CCN(Cc2ccc(-c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)cc2)CC1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-(1-pyridin-4-ylethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol?
The InChIKey is DNTMCNBTTISIRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F6N3O/c1-19(21-10-12-34-13-11-21)36-16-14-35(15-17-36)18-20-2-4-22(5-3-20)23-6-8-24(9-7-23)25(37,26(28,29)30)27(31,32)33/h2-13,19,37H,14-18H2,1H3.
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-(1-pyridin-4-ylethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol?
1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-(1-pyridin-4-ylethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol has a molecular weight of 523.52 g/mol, XLogP of 5.94, 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-[4-[4-[[4-(1-pyridin-4-ylethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol is sourced from PubChem (CID 71470550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).