1-[4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-2-pyridinyl]phenyl]ethanol

C25H31F3N2O2 — CID 90017664

IUPAC1-[4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-2-pyridinyl]phenyl]ethanol
SMILESCC(O)c1ccc(-c2ccc(OCC3CCN(CC4(C(F)(F)F)CCC4)CC3)cn2)cc1
InChIInChI=1S/C25H31F3N2O2/c1-18(31)20-3-5-21(6-4-20)23-8-7-22(15-29-23)32-16-19-9-13-30(14-10-19)17-24(11-2-12-24)25(26,27)28/h3-8,15,18-19,31H,2,9-14,16-17H2,1H3
InChIKeyMCYOAEYYWIRMRE-UHFFFAOYSA-N
MW448.53 g/mol
LogP5.63
Rot. Bonds7

About 1-[4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-2-pyridinyl]phenyl]ethanol

1-[4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-2-pyridinyl]phenyl]ethanol (PubChem CID 90017664) has the molecular formula C25H31F3N2O2 and a molecular weight of 448.53 g/mol. Its IUPAC name is 1-[4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-2-pyridinyl]phenyl]ethanol.

Molecular Properties

Compound Name1-[4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-2-pyridinyl]phenyl]ethanol
PubChem CID90017664
Molecular FormulaC25H31F3N2O2
Molecular Weight448.53 g/mol
Exact Mass448.23
IUPAC Name1-[4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-2-pyridinyl]phenyl]ethanol
SMILESCC(O)c1ccc(-c2ccc(OCC3CCN(CC4(C(F)(F)F)CCC4)CC3)cn2)cc1
InChIInChI=1S/C25H31F3N2O2/c1-18(31)20-3-5-21(6-4-20)23-8-7-22(15-29-23)32-16-19-9-13-30(14-10-19)17-24(11-2-12-24)25(26,27)28/h3-8,15,18-19,31H,2,9-14,16-17H2,1H3
InChIKeyMCYOAEYYWIRMRE-UHFFFAOYSA-N
XLogP5.63
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.53
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-2-pyridinyl]phenyl]ethanol?
The IUPAC name of 1-[4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-2-pyridinyl]phenyl]ethanol (CID 90017664) is 1-[4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-2-pyridinyl]phenyl]ethanol.
What is the SMILES notation for 1-[4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-2-pyridinyl]phenyl]ethanol?
The canonical SMILES for 1-[4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-2-pyridinyl]phenyl]ethanol is CC(O)c1ccc(-c2ccc(OCC3CCN(CC4(C(F)(F)F)CCC4)CC3)cn2)cc1.
What is the InChIKey of 1-[4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-2-pyridinyl]phenyl]ethanol?
The InChIKey is MCYOAEYYWIRMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N2O2/c1-18(31)20-3-5-21(6-4-20)23-8-7-22(15-29-23)32-16-19-9-13-30(14-10-19)17-24(11-2-12-24)25(26,27)28/h3-8,15,18-19,31H,2,9-14,16-17H2,1H3.
What are the key properties of 1-[4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-2-pyridinyl]phenyl]ethanol?
1-[4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-2-pyridinyl]phenyl]ethanol has a molecular weight of 448.53 g/mol, XLogP of 5.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-2-pyridinyl]phenyl]ethanol is sourced from PubChem (CID 90017664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).