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

C27H27F6N3O — CID 89215723

IUPAC1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-[(3-methyl-4-pyridinyl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol
SMILESCc1cnccc1CN1CCN(Cc2ccc(-c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C27H27F6N3O/c1-19-16-34-11-10-23(19)18-36-14-12-35(13-15-36)17-20-2-4-21(5-3-20)22-6-8-24(9-7-22)25(37,26(28,29)30)27(31,32)33/h2-11,16,37H,12-15,17-18H2,1H3
InChIKeyDNMAVJZBHJDAQT-UHFFFAOYSA-N
MW523.52 g/mol
LogP5.69
Rot. Bonds6

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

1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-[(3-methyl-4-pyridinyl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol (PubChem CID 89215723) 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-[(3-methyl-4-pyridinyl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-[(3-methyl-4-pyridinyl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol
PubChem CID89215723
Molecular FormulaC27H27F6N3O
Molecular Weight523.52 g/mol
Exact Mass523.21
IUPAC Name1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-[(3-methyl-4-pyridinyl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol
SMILESCc1cnccc1CN1CCN(Cc2ccc(-c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C27H27F6N3O/c1-19-16-34-11-10-23(19)18-36-14-12-35(13-15-36)17-20-2-4-21(5-3-20)22-6-8-24(9-7-22)25(37,26(28,29)30)27(31,32)33/h2-11,16,37H,12-15,17-18H2,1H3
InChIKeyDNMAVJZBHJDAQT-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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Related Compounds

2-[4-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 46829260
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
1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-[(3-methylimidazol-4-yl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol
CID 51035448
1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-(2-methylpropyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol
CID 53239823
2-[4-[4-[[4-[(2-bromo-4-pyridinyl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 71471240
1,2,2,2-tetrafluoro-1-[4-[2-methyl-4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]ethanol
CID 164740269
1,1,1,3,3,3-hexafluoro-2-[4-[4-(piperazin-1-ylmethyl)phenyl]phenyl]propan-2-ol;2,2,2-trifluoroacetic acid
CID 46829283
(2S)-1-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylphenyl]methyl]-4-(pyridin-4-ylmethyl)piperazine-2-carboxylic acid
CID 134465446
ethyl 3-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]-2-methylbutanoate
CID 134465399
1,1,1,3-tetrafluoro-2-[4-[4-[2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethyl]phenyl]phenyl]propan-2-ol
CID 126657744
2-amino-1-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid
CID 46937204
2-aminoethyl (2R)-4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazine-2-carboxylate
CID 134465459

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-[(3-methyl-4-pyridinyl)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-[(3-methyl-4-pyridinyl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol (CID 89215723) is 1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-[(3-methyl-4-pyridinyl)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-[(3-methyl-4-pyridinyl)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-[(3-methyl-4-pyridinyl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol is Cc1cnccc1CN1CCN(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-[(3-methyl-4-pyridinyl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol?
The InChIKey is DNMAVJZBHJDAQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F6N3O/c1-19-16-34-11-10-23(19)18-36-14-12-35(13-15-36)17-20-2-4-21(5-3-20)22-6-8-24(9-7-22)25(37,26(28,29)30)27(31,32)33/h2-11,16,37H,12-15,17-18H2,1H3.
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-[(3-methyl-4-pyridinyl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol?
1,1,1,3,3,3-hexafluoro-2-[4-[4-[[4-[(3-methyl-4-pyridinyl)methyl]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-[4-[4-[[4-[(3-methyl-4-pyridinyl)methyl]piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol is sourced from PubChem (CID 89215723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).