2-[2-(4-fluoro-2-hydroxyphenyl)-4-(trifluoromethyl)phenoxy]-1-[4-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]ethanone

C29H29F4NO4 — CID 146199233

IUPAC2-[2-(4-fluoro-2-hydroxyphenyl)-4-(trifluoromethyl)phenoxy]-1-[4-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]ethanone
SMILESCOc1cccc(CCC2CCN(C(=O)COc3ccc(C(F)(F)F)cc3-c3ccc(F)cc3O)CC2)c1
InChIInChI=1S/C29H29F4NO4/c1-37-23-4-2-3-20(15-23)6-5-19-11-13-34(14-12-19)28(36)18-38-27-10-7-21(29(31,32)33)16-25(27)24-9-8-22(30)17-26(24)35/h2-4,7-10,15-17,19,35H,5-6,11-14,18H2,1H3
InChIKeyXJSMWSXHZUKRQM-UHFFFAOYSA-N
MW531.55 g/mol
LogP6.48
Rot. Bonds8

About 2-[2-(4-fluoro-2-hydroxyphenyl)-4-(trifluoromethyl)phenoxy]-1-[4-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]ethanone

2-[2-(4-fluoro-2-hydroxyphenyl)-4-(trifluoromethyl)phenoxy]-1-[4-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]ethanone (PubChem CID 146199233) has the molecular formula C29H29F4NO4 and a molecular weight of 531.55 g/mol. Its IUPAC name is 2-[2-(4-fluoro-2-hydroxyphenyl)-4-(trifluoromethyl)phenoxy]-1-[4-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[2-(4-fluoro-2-hydroxyphenyl)-4-(trifluoromethyl)phenoxy]-1-[4-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]ethanone
PubChem CID146199233
Molecular FormulaC29H29F4NO4
Molecular Weight531.55 g/mol
Exact Mass531.20
IUPAC Name2-[2-(4-fluoro-2-hydroxyphenyl)-4-(trifluoromethyl)phenoxy]-1-[4-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]ethanone
SMILESCOc1cccc(CCC2CCN(C(=O)COc3ccc(C(F)(F)F)cc3-c3ccc(F)cc3O)CC2)c1
InChIInChI=1S/C29H29F4NO4/c1-37-23-4-2-3-20(15-23)6-5-19-11-13-34(14-12-19)28(36)18-38-27-10-7-21(29(31,32)33)16-25(27)24-9-8-22(30)17-26(24)35/h2-4,7-10,15-17,19,35H,5-6,11-14,18H2,1H3
InChIKeyXJSMWSXHZUKRQM-UHFFFAOYSA-N
XLogP6.48
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.55
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]-2-(2-phenylphenoxy)ethanone
CID 140911765
3-(4-fluoro-2-hydroxyphenyl)-4-[2-oxo-2-[4-[2-(3-propan-2-yloxyphenyl)ethyl]piperidin-1-yl]ethoxy]benzonitrile
CID 146199254
2-[2-(4-fluoro-2-hydroxyphenyl)phenoxy]-1-[4-[2-[3-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]piperidin-1-yl]ethanone
CID 140911733
2-[2-(4-fluoro-2-hydroxyphenyl)-4-methylphenoxy]-1-[4-[2-[3-(2-morpholin-4-ylethoxy)phenyl]ethyl]piperidin-1-yl]ethanone
CID 159273400
3-hydroxy-4-[2-[2-oxo-2-[4-[2-(3-propan-2-yloxyphenyl)ethyl]piperidin-1-yl]ethoxy]phenyl]benzonitrile
CID 140911857
4-[2-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperidin-1-yl]-2-oxoethoxy]-3-(4-fluoro-2-hydroxyphenyl)benzonitrile
CID 146199235
1-[4-[2-[3-(hydroxymethyl)phenyl]ethyl]piperidin-1-yl]-2-(2-phenylphenoxy)ethanone
CID 140911747
1-[4-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-2-(2-phenylphenoxy)ethanone
CID 140911761
2-[2-(5-isocyano-2-phenylmethoxyphenyl)phenoxy]-1-[4-[2-(3-propan-2-yloxyphenyl)ethyl]piperidin-1-yl]ethanone
CID 140911892
1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-[2-[3-(trifluoromethoxy)phenyl]phenoxy]ethanone
CID 140911687
4-[2-[1-[2-(2-phenylphenoxy)acetyl]piperidin-4-yl]ethyl]benzoic acid
CID 140911738
1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-[2-(3-phenylmethoxyphenyl)phenoxy]ethanone
CID 140911670

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluoro-2-hydroxyphenyl)-4-(trifluoromethyl)phenoxy]-1-[4-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]ethanone?
The IUPAC name of 2-[2-(4-fluoro-2-hydroxyphenyl)-4-(trifluoromethyl)phenoxy]-1-[4-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]ethanone (CID 146199233) is 2-[2-(4-fluoro-2-hydroxyphenyl)-4-(trifluoromethyl)phenoxy]-1-[4-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[2-(4-fluoro-2-hydroxyphenyl)-4-(trifluoromethyl)phenoxy]-1-[4-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-[2-(4-fluoro-2-hydroxyphenyl)-4-(trifluoromethyl)phenoxy]-1-[4-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]ethanone is COc1cccc(CCC2CCN(C(=O)COc3ccc(C(F)(F)F)cc3-c3ccc(F)cc3O)CC2)c1.
What is the InChIKey of 2-[2-(4-fluoro-2-hydroxyphenyl)-4-(trifluoromethyl)phenoxy]-1-[4-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]ethanone?
The InChIKey is XJSMWSXHZUKRQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F4NO4/c1-37-23-4-2-3-20(15-23)6-5-19-11-13-34(14-12-19)28(36)18-38-27-10-7-21(29(31,32)33)16-25(27)24-9-8-22(30)17-26(24)35/h2-4,7-10,15-17,19,35H,5-6,11-14,18H2,1H3.
What are the key properties of 2-[2-(4-fluoro-2-hydroxyphenyl)-4-(trifluoromethyl)phenoxy]-1-[4-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]ethanone?
2-[2-(4-fluoro-2-hydroxyphenyl)-4-(trifluoromethyl)phenoxy]-1-[4-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]ethanone has a molecular weight of 531.55 g/mol, XLogP of 6.48, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluoro-2-hydroxyphenyl)-4-(trifluoromethyl)phenoxy]-1-[4-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 146199233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).