[3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone

C22H24F3NO3 — CID 45183999

IUPAC[3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1cccc(C(F)(F)F)c1)N1CCCC(CO)(CCOc2ccccc2)C1
InChIInChI=1S/C22H24F3NO3/c23-22(24,25)18-7-4-6-17(14-18)20(28)26-12-5-10-21(15-26,16-27)11-13-29-19-8-2-1-3-9-19/h1-4,6-9,14,27H,5,10-13,15-16H2
InChIKeyHHHASMSKBAHOBO-UHFFFAOYSA-N
MW407.43 g/mol
LogP4.39
Rot. Bonds6

About [3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone

[3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone (PubChem CID 45183999) has the molecular formula C22H24F3NO3 and a molecular weight of 407.43 g/mol. Its IUPAC name is [3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
PubChem CID45183999
Molecular FormulaC22H24F3NO3
Molecular Weight407.43 g/mol
Exact Mass407.17
IUPAC Name[3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1cccc(C(F)(F)F)c1)N1CCCC(CO)(CCOc2ccccc2)C1
InChIInChI=1S/C22H24F3NO3/c23-22(24,25)18-7-4-6-17(14-18)20(28)26-12-5-10-21(15-26,16-27)11-13-29-19-8-2-1-3-9-19/h1-4,6-9,14,27H,5,10-13,15-16H2
InChIKeyHHHASMSKBAHOBO-UHFFFAOYSA-N
XLogP4.39
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3R)-1-({4-[2-(4-methoxyphenyl)ethynyl]phenyl}carbonyl)piperidin-3-yl]methanol
CID 56587994
3-[(4-ethoxyphenoxy)methyl]-N,N-diethylbenzamide
CID 891996
1-{3-[(4-Ethoxyphenoxy)methyl]benzoyl}pyrrolidine
CID 893055
Azepan-1-yl-[3-[(4-ethoxyphenoxy)methyl]phenyl]methanone
CID 1223083
[4-[2-(2-fluoro-4-methoxyphenyl)ethynyl]phenyl]-[(3R)-3-(hydroxymethyl)piperidin-1-yl]methanone
CID 60210803
[3-(4-Methoxy-phenoxymethyl)-phenyl]-pyrrolidin-1-yl-methanone
CID 652314
1-Benzoyl-4-(4-ethoxybenzyl)piperazine
CID 717275
4-{3-[(4-Ethoxyphenoxy)methyl]benzoyl}morpholine
CID 892370
[3,5-Bis(trifluoromethyl)phenyl]-[2-[(2-methoxyphenyl)methyl]-2,9-diazaspiro[5.5]undecan-9-yl]methanone
CID 3233711
{1-[4-(2-Hydroxyethoxy)benzyl]-3-piperidinyl}[3-(trifluoromethyl)phenyl]methanone
CID 16192188
3-methoxy-N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}-4-piperidinyl)methyl]benzamide
CID 23723272
Methyl 4-{[4-(hydroxymethyl)-4-(2-phenoxyethyl)-1-piperidinyl]methyl}benzoate
CID 23723571

Frequently Asked Questions

What is the IUPAC name of [3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone (CID 45183999) is [3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone is O=C(c1cccc(C(F)(F)F)c1)N1CCCC(CO)(CCOc2ccccc2)C1.
What is the InChIKey of [3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
The InChIKey is HHHASMSKBAHOBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3NO3/c23-22(24,25)18-7-4-6-17(14-18)20(28)26-12-5-10-21(15-26,16-27)11-13-29-19-8-2-1-3-9-19/h1-4,6-9,14,27H,5,10-13,15-16H2.
What are the key properties of [3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
[3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone has a molecular weight of 407.43 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 45183999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).