3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one

C23H34F3NO2 — CID 46656024

IUPAC3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one
SMILESCC(C)(C)c1cc(CCC(=O)N2CCCC(C(F)(F)F)C2)cc(C(C)(C)C)c1O
InChIInChI=1S/C23H34F3NO2/c1-21(2,3)17-12-15(13-18(20(17)29)22(4,5)6)9-10-19(28)27-11-7-8-16(14-27)23(24,25)26/h12-13,16,29H,7-11,14H2,1-6H3
InChIKeyYPIOOPOSCTZZCA-UHFFFAOYSA-N
MW413.52 g/mol
LogP5.72
Rot. Bonds3

About 3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one

3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one (PubChem CID 46656024) has the molecular formula C23H34F3NO2 and a molecular weight of 413.52 g/mol. Its IUPAC name is 3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one
PubChem CID46656024
Molecular FormulaC23H34F3NO2
Molecular Weight413.52 g/mol
Exact Mass413.25
IUPAC Name3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one
SMILESCC(C)(C)c1cc(CCC(=O)N2CCCC(C(F)(F)F)C2)cc(C(C)(C)C)c1O
InChIInChI=1S/C23H34F3NO2/c1-21(2,3)17-12-15(13-18(20(17)29)22(4,5)6)9-10-19(28)27-11-7-8-16(14-27)23(24,25)26/h12-13,16,29H,7-11,14H2,1-6H3
InChIKeyYPIOOPOSCTZZCA-UHFFFAOYSA-N
XLogP5.72
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.52
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one with MolForge

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Related Compounds

3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[(2S)-2-methylmorpholin-4-yl]propan-1-one
CID 41247508
1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one
CID 60655671
2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-3-yl]-2-methylpropanoic acid
CID 86782835
4-[4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl]piperazin-1-yl]benzoic acid
CID 13135962
5-bromo-1-[3-(trifluoromethyl)piperidin-1-yl]pentan-1-one
CID 107909095
3-(1H-indol-3-yl)-1-[(3S)-3-(trifluoromethyl)piperidin-1-yl]propan-1-one
CID 41037215
1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(3,5-ditert-butyl-4-hydroxyphenyl)propan-1-one
CID 24537911
3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 3810668
methyl 2-methyl-2-[(3S)-1-(3-pyridin-4-ylpropanoyl)piperidin-3-yl]propanoate
CID 97061541
3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-1-one
CID 2620881
2-(3-ethenyl-5-fluorophenyl)-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone
CID 176515222
3-[1-[3-(3,5-dimethylphenyl)propanoyl]piperidin-3-yl]propanoic acid
CID 120536676

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one (CID 46656024) is 3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one is CC(C)(C)c1cc(CCC(=O)N2CCCC(C(F)(F)F)C2)cc(C(C)(C)C)c1O.
What is the InChIKey of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one?
The InChIKey is YPIOOPOSCTZZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34F3NO2/c1-21(2,3)17-12-15(13-18(20(17)29)22(4,5)6)9-10-19(28)27-11-7-8-16(14-27)23(24,25)26/h12-13,16,29H,7-11,14H2,1-6H3.
What are the key properties of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one?
3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one has a molecular weight of 413.52 g/mol, XLogP of 5.72, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 46656024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).