2-(4-tert-butylphenyl)-1-[4-hydroxy-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethanone

C25H30F3NO3 — CID 58129387

IUPAC2-(4-tert-butylphenyl)-1-[4-hydroxy-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethanone
SMILESCC(C)(C)c1ccc(CC(=O)C2(O)CCN(Cc3ccc(OC(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C25H30F3NO3/c1-23(2,3)20-8-4-18(5-9-20)16-22(30)24(31)12-14-29(15-13-24)17-19-6-10-21(11-7-19)32-25(26,27)28/h4-11,31H,12-17H2,1-3H3
InChIKeyJZGJFFXIZAUXBE-UHFFFAOYSA-N
MW449.51 g/mol
LogP5.02
Rot. Bonds6

About 2-(4-tert-butylphenyl)-1-[4-hydroxy-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethanone

2-(4-tert-butylphenyl)-1-[4-hydroxy-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethanone (PubChem CID 58129387) has the molecular formula C25H30F3NO3 and a molecular weight of 449.51 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-1-[4-hydroxy-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethanone.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-1-[4-hydroxy-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethanone
PubChem CID58129387
Molecular FormulaC25H30F3NO3
Molecular Weight449.51 g/mol
Exact Mass449.22
IUPAC Name2-(4-tert-butylphenyl)-1-[4-hydroxy-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethanone
SMILESCC(C)(C)c1ccc(CC(=O)C2(O)CCN(Cc3ccc(OC(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C25H30F3NO3/c1-23(2,3)20-8-4-18(5-9-20)16-22(30)24(31)12-14-29(15-13-24)17-19-6-10-21(11-7-19)32-25(26,27)28/h4-11,31H,12-17H2,1-3H3
InChIKeyJZGJFFXIZAUXBE-UHFFFAOYSA-N
XLogP5.02
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.51
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(4-tert-butylphenyl)-1-[4-hydroxy-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethanone with MolForge

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Related Compounds

1-Cyclobutyl-1-hydroxy-3-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1-phenylpropan-2-one
CID 10409196
{4-(4-Methoxybenzyl)-1-[4-(trifluoromethoxy)benzyl]-4-piperidinyl}methanol
CID 16191333
[3-(2,4-Difluorobenzyl)-1-(4-methoxybenzyl)piperidin-3-yl]methanol
CID 23723697
4-Piperidone, 1-equatorial-benzyl-3-axial-hydroxy-6-equatorial-(p-methoxyphenyl)-3-equatorial-methyl-, hydrochloride
CID 3050459
[3-(2-Fluorobenzyl)-1-(2-fluoro-4-methoxybenzyl)-3-piperidinyl]methanol
CID 45188911
{3-Benzyl-1-[4-(trifluoromethoxy)benzyl]-3-piperidinyl}methanol
CID 45197621
2,4-Difluoro-4-[4-hydroxy-4-[(4-methoxyphenyl)methyl]piperidin-1-yl]-1-phenylbutan-1-one
CID 21324677
N-[(4-methoxyphenyl)methyl]-N-(1-methylpiperidin-4-yl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 22643512
4-Methyl-2-{5-[1-(4-trifluoromethoxy-benzyl)-piperidin-3-yl]-4'-trifluoromethyl-biphenyl-3-yl}-pentanoic acid
CID 25270776
5-Methyl-3-[3-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one
CID 57665931
3-[3-[1-[[4-Methoxy-3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one
CID 57666022
2-[(2S,4R)-1-[(1R)-4-methyl-1-[4-(trifluoromethoxy)phenyl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 57987530

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-1-[4-hydroxy-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethanone?
The IUPAC name of 2-(4-tert-butylphenyl)-1-[4-hydroxy-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethanone (CID 58129387) is 2-(4-tert-butylphenyl)-1-[4-hydroxy-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethanone.
What is the SMILES notation for 2-(4-tert-butylphenyl)-1-[4-hydroxy-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethanone?
The canonical SMILES for 2-(4-tert-butylphenyl)-1-[4-hydroxy-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethanone is CC(C)(C)c1ccc(CC(=O)C2(O)CCN(Cc3ccc(OC(F)(F)F)cc3)CC2)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-1-[4-hydroxy-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethanone?
The InChIKey is JZGJFFXIZAUXBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3NO3/c1-23(2,3)20-8-4-18(5-9-20)16-22(30)24(31)12-14-29(15-13-24)17-19-6-10-21(11-7-19)32-25(26,27)28/h4-11,31H,12-17H2,1-3H3.
What are the key properties of 2-(4-tert-butylphenyl)-1-[4-hydroxy-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethanone?
2-(4-tert-butylphenyl)-1-[4-hydroxy-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethanone has a molecular weight of 449.51 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-1-[4-hydroxy-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethanone is sourced from PubChem (CID 58129387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).