2-(2,3-difluorophenyl)-1-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]ethanone

C22H22F5NO2 — CID 26391292

IUPAC2-(2,3-difluorophenyl)-1-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]ethanone
SMILESO=C(Cc1cccc(F)c1F)N1CCC(CO)(Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H22F5NO2/c23-18-6-2-4-16(20(18)24)12-19(30)28-9-7-21(14-29,8-10-28)13-15-3-1-5-17(11-15)22(25,26)27/h1-6,11,29H,7-10,12-14H2
InChIKeyHUGCQWODQOHOLJ-UHFFFAOYSA-N
MW427.41 g/mol
LogP4.37
Rot. Bonds5

About 2-(2,3-difluorophenyl)-1-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]ethanone

2-(2,3-difluorophenyl)-1-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]ethanone (PubChem CID 26391292) has the molecular formula C22H22F5NO2 and a molecular weight of 427.41 g/mol. Its IUPAC name is 2-(2,3-difluorophenyl)-1-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,3-difluorophenyl)-1-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]ethanone
PubChem CID26391292
Molecular FormulaC22H22F5NO2
Molecular Weight427.41 g/mol
Exact Mass427.16
IUPAC Name2-(2,3-difluorophenyl)-1-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]ethanone
SMILESO=C(Cc1cccc(F)c1F)N1CCC(CO)(Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H22F5NO2/c23-18-6-2-4-16(20(18)24)12-19(30)28-9-7-21(14-29,8-10-28)13-15-3-1-5-17(11-15)22(25,26)27/h1-6,11,29H,7-10,12-14H2
InChIKeyHUGCQWODQOHOLJ-UHFFFAOYSA-N
XLogP4.37
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.41
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-(2,3-difluorophenyl)-1-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]ethanone with MolForge

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Related Compounds

[1-(3-Butenoyl)-3-(2,4-difluorobenzyl)-3-piperidinyl]methanol
CID 23724064
{1-(3,5-Difluorobenzyl)-4-[3-(trifluoromethyl)benzyl]piperidin-4-yl}methanol
CID 16191171
[3-(2-Phenylethyl)-1-(4,4,4-trifluorobutanoyl)-3-piperidinyl]methanol
CID 23723355
{1-[(1-Methylcyclopropyl)carbonyl]-4-[3-(trifluoromethyl)benzyl]-4-piperidinyl}methanol
CID 23723853
{3-(2-Methylbenzyl)-1-[(2,3,6-trifluorophenyl)acetyl]piperidin-3-yl}methanol
CID 23723988
{3-(2,4-Difluorobenzyl)-1-[(3-fluorophenyl)acetyl]piperidin-3-yl}methanol
CID 23723237
1-[4-({4-(Hydroxymethyl)-4-[3-(trifluoromethyl)benzyl]piperidin-1-yl}carbonyl)phenyl]ethanone
CID 16191531
[4-(2-Phenylethyl)-1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]methanol
CID 23723811
2-[3,5-bis(trifluoromethyl)phenyl]-1-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 44414545
[1-(2-Fluorobenzoyl)-3-(2-fluorobenzyl)-3-piperidinyl]methanol
CID 45176446
(1R*,3S*)-7-[(4'-fluorobiphenyl-3-yl)carbonyl]-7-azaspiro[3.5]nonane-1,3-diol
CID 70775747
(1R*,3S*)-7-{[1-(2-fluorophenyl)cyclopropyl]carbonyl}-7-azaspiro[3.5]nonane-1,3-diol
CID 72877100

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-difluorophenyl)-1-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]ethanone?
The IUPAC name of 2-(2,3-difluorophenyl)-1-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]ethanone (CID 26391292) is 2-(2,3-difluorophenyl)-1-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(2,3-difluorophenyl)-1-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(2,3-difluorophenyl)-1-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]ethanone is O=C(Cc1cccc(F)c1F)N1CCC(CO)(Cc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 2-(2,3-difluorophenyl)-1-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]ethanone?
The InChIKey is HUGCQWODQOHOLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F5NO2/c23-18-6-2-4-16(20(18)24)12-19(30)28-9-7-21(14-29,8-10-28)13-15-3-1-5-17(11-15)22(25,26)27/h1-6,11,29H,7-10,12-14H2.
What are the key properties of 2-(2,3-difluorophenyl)-1-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]ethanone?
2-(2,3-difluorophenyl)-1-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]ethanone has a molecular weight of 427.41 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-difluorophenyl)-1-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 26391292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).