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[1-[(4-pyrazin-2-yloxyphenyl)methyl]piperidin-4-yl]-bis[4-(trifluoromethyl)phenyl]methanol

C31H27F6N3O2 — CID 171984961

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC[1-[(4-pyrazin-2-yloxyphenyl)methyl]piperidin-4-yl]-bis[4-(trifluoromethyl)phenyl]methanol
SMILESOC(c1ccc(C(F)(F)F)cc1)(c1ccc(C(F)(F)F)cc1)C1CCN(Cc2ccc(Oc3cnccn3)cc2)CC1
InChIInChI=1S/C31H27F6N3O2/c32-30(33,34)25-7-3-22(4-8-25)29(41,23-5-9-26(10-6-23)31(35,36)37)24-13-17-40(18-14-24)20-21-1-11-27(12-2-21)42-28-19-38-15-16-39-28/h1-12,15-16,19,24,41H,13-14,17-18,20H2
InChIKeyJOTSNDGJPQGAPX-UHFFFAOYSA-N
MW587.56 g/mol
LogP7.45
Rot. Bonds7

About [1-[(4-pyrazin-2-yloxyphenyl)methyl]piperidin-4-yl]-bis[4-(trifluoromethyl)phenyl]methanol

[1-[(4-pyrazin-2-yloxyphenyl)methyl]piperidin-4-yl]-bis[4-(trifluoromethyl)phenyl]methanol (PubChem CID 171984961) has the molecular formula C31H27F6N3O2 and a molecular weight of 587.56 g/mol. Its IUPAC name is [1-[(4-pyrazin-2-yloxyphenyl)methyl]piperidin-4-yl]-bis[4-(trifluoromethyl)phenyl]methanol.

Molecular Properties

Compound Name[1-[(4-pyrazin-2-yloxyphenyl)methyl]piperidin-4-yl]-bis[4-(trifluoromethyl)phenyl]methanol
PubChem CID171984961
Molecular FormulaC31H27F6N3O2
Molecular Weight587.56 g/mol
Exact Mass587.20
IUPAC Name[1-[(4-pyrazin-2-yloxyphenyl)methyl]piperidin-4-yl]-bis[4-(trifluoromethyl)phenyl]methanol
SMILESOC(c1ccc(C(F)(F)F)cc1)(c1ccc(C(F)(F)F)cc1)C1CCN(Cc2ccc(Oc3cnccn3)cc2)CC1
InChIInChI=1S/C31H27F6N3O2/c32-30(33,34)25-7-3-22(4-8-25)29(41,23-5-9-26(10-6-23)31(35,36)37)24-13-17-40(18-14-24)20-21-1-11-27(12-2-21)42-28-19-38-15-16-39-28/h1-12,15-16,19,24,41H,13-14,17-18,20H2
InChIKeyJOTSNDGJPQGAPX-UHFFFAOYSA-N
XLogP7.45
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.56
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[(4-pyrazin-2-yloxyphenyl)methyl]piperidin-4-yl]-bis[4-(trifluoromethyl)phenyl]methanol?
The IUPAC name of [1-[(4-pyrazin-2-yloxyphenyl)methyl]piperidin-4-yl]-bis[4-(trifluoromethyl)phenyl]methanol (CID 171984961) is [1-[(4-pyrazin-2-yloxyphenyl)methyl]piperidin-4-yl]-bis[4-(trifluoromethyl)phenyl]methanol.
What is the SMILES notation for [1-[(4-pyrazin-2-yloxyphenyl)methyl]piperidin-4-yl]-bis[4-(trifluoromethyl)phenyl]methanol?
The canonical SMILES for [1-[(4-pyrazin-2-yloxyphenyl)methyl]piperidin-4-yl]-bis[4-(trifluoromethyl)phenyl]methanol is OC(c1ccc(C(F)(F)F)cc1)(c1ccc(C(F)(F)F)cc1)C1CCN(Cc2ccc(Oc3cnccn3)cc2)CC1.
What is the InChIKey of [1-[(4-pyrazin-2-yloxyphenyl)methyl]piperidin-4-yl]-bis[4-(trifluoromethyl)phenyl]methanol?
The InChIKey is JOTSNDGJPQGAPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F6N3O2/c32-30(33,34)25-7-3-22(4-8-25)29(41,23-5-9-26(10-6-23)31(35,36)37)24-13-17-40(18-14-24)20-21-1-11-27(12-2-21)42-28-19-38-15-16-39-28/h1-12,15-16,19,24,41H,13-14,17-18,20H2.
What are the key properties of [1-[(4-pyrazin-2-yloxyphenyl)methyl]piperidin-4-yl]-bis[4-(trifluoromethyl)phenyl]methanol?
[1-[(4-pyrazin-2-yloxyphenyl)methyl]piperidin-4-yl]-bis[4-(trifluoromethyl)phenyl]methanol has a molecular weight of 587.56 g/mol, XLogP of 7.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-pyrazin-2-yloxyphenyl)methyl]piperidin-4-yl]-bis[4-(trifluoromethyl)phenyl]methanol is sourced from PubChem (CID 171984961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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