1-[4-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-2-(2-phenylphenoxy)ethanone

C27H27F2NO2 — CID 140911761

IUPAC1-[4-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-2-(2-phenylphenoxy)ethanone
SMILESO=C(COc1ccccc1-c1ccccc1)N1CCC(CCc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C27H27F2NO2/c28-24-13-12-21(18-25(24)29)11-10-20-14-16-30(17-15-20)27(31)19-32-26-9-5-4-8-23(26)22-6-2-1-3-7-22/h1-9,12-13,18,20H,10-11,14-17,19H2
InChIKeyMQXYZVUQAAMBHS-UHFFFAOYSA-N
MW435.51 g/mol
LogP5.88
Rot. Bonds7

About 1-[4-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-2-(2-phenylphenoxy)ethanone

1-[4-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-2-(2-phenylphenoxy)ethanone (PubChem CID 140911761) has the molecular formula C27H27F2NO2 and a molecular weight of 435.51 g/mol. Its IUPAC name is 1-[4-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-2-(2-phenylphenoxy)ethanone.

Molecular Properties

Compound Name1-[4-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-2-(2-phenylphenoxy)ethanone
PubChem CID140911761
Molecular FormulaC27H27F2NO2
Molecular Weight435.51 g/mol
Exact Mass435.20
IUPAC Name1-[4-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-2-(2-phenylphenoxy)ethanone
SMILESO=C(COc1ccccc1-c1ccccc1)N1CCC(CCc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C27H27F2NO2/c28-24-13-12-21(18-25(24)29)11-10-20-14-16-30(17-15-20)27(31)19-32-26-9-5-4-8-23(26)22-6-2-1-3-7-22/h1-9,12-13,18,20H,10-11,14-17,19H2
InChIKeyMQXYZVUQAAMBHS-UHFFFAOYSA-N
XLogP5.88
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.51
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[2-[1-[2-(2-phenylphenoxy)acetyl]piperidin-4-yl]ethyl]benzoic acid
CID 140911738
1-[4-[2-[3-(hydroxymethyl)phenyl]ethyl]piperidin-1-yl]-2-(2-phenylphenoxy)ethanone
CID 140911747
1-[4-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]-2-(2-phenylphenoxy)ethanone
CID 140911765
1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)phenoxy]ethanone
CID 140911943
1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-[2-(3-phenylmethoxyphenyl)phenoxy]ethanone
CID 140911670
1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-[2-[3-(trifluoromethoxy)phenyl]phenoxy]ethanone
CID 140911687
5-[2-[2-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-oxoethoxy]phenyl]pyridine-3-carboxylic acid
CID 140911842
4-[2-[2-[4-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]-2-oxoethoxy]phenyl]benzonitrile
CID 140911634
1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-[2-phenyl-5-(trifluoromethoxy)phenoxy]ethanone
CID 140911656
4-[2-[2-[4-[2-(2,3-dimethyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperidin-1-yl]-2-oxoethoxy]phenyl]benzonitrile
CID 140911837
2-[2-(4-fluoro-2-hydroxyphenyl)phenoxy]-1-[4-[2-[3-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]piperidin-1-yl]ethanone
CID 140911733
1-(4-acetylpiperazin-1-yl)-2-(2-phenylphenoxy)ethanone
CID 35741660

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-2-(2-phenylphenoxy)ethanone?
The IUPAC name of 1-[4-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-2-(2-phenylphenoxy)ethanone (CID 140911761) is 1-[4-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-2-(2-phenylphenoxy)ethanone.
What is the SMILES notation for 1-[4-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-2-(2-phenylphenoxy)ethanone?
The canonical SMILES for 1-[4-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-2-(2-phenylphenoxy)ethanone is O=C(COc1ccccc1-c1ccccc1)N1CCC(CCc2ccc(F)c(F)c2)CC1.
What is the InChIKey of 1-[4-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-2-(2-phenylphenoxy)ethanone?
The InChIKey is MQXYZVUQAAMBHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2NO2/c28-24-13-12-21(18-25(24)29)11-10-20-14-16-30(17-15-20)27(31)19-32-26-9-5-4-8-23(26)22-6-2-1-3-7-22/h1-9,12-13,18,20H,10-11,14-17,19H2.
What are the key properties of 1-[4-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-2-(2-phenylphenoxy)ethanone?
1-[4-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-2-(2-phenylphenoxy)ethanone has a molecular weight of 435.51 g/mol, XLogP of 5.88, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-2-(2-phenylphenoxy)ethanone is sourced from PubChem (CID 140911761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).