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

C22H30F3NO2 — CID 42194609

IUPAC2-cyclohexyl-1-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]ethanone
SMILESO=C(CC1CCCCC1)N1CCC(CO)(Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H30F3NO2/c23-22(24,25)19-8-4-7-18(13-19)15-21(16-27)9-11-26(12-10-21)20(28)14-17-5-2-1-3-6-17/h4,7-8,13,17,27H,1-3,5-6,9-12,14-16H2
InChIKeyKRHHFQWAHMYHIU-UHFFFAOYSA-N
MW397.48 g/mol
LogP4.82
Rot. Bonds5

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

2-cyclohexyl-1-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]ethanone (PubChem CID 42194609) has the molecular formula C22H30F3NO2 and a molecular weight of 397.48 g/mol. Its IUPAC name is 2-cyclohexyl-1-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-cyclohexyl-1-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]ethanone
PubChem CID42194609
Molecular FormulaC22H30F3NO2
Molecular Weight397.48 g/mol
Exact Mass397.22
IUPAC Name2-cyclohexyl-1-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]ethanone
SMILESO=C(CC1CCCCC1)N1CCC(CO)(Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H30F3NO2/c23-22(24,25)19-8-4-7-18(13-19)15-21(16-27)9-11-26(12-10-21)20(28)14-17-5-2-1-3-6-17/h4,7-8,13,17,27H,1-3,5-6,9-12,14-16H2
InChIKeyKRHHFQWAHMYHIU-UHFFFAOYSA-N
XLogP4.82
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[4-[[3-(trifluoromethyl)phenyl]methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methanol
CID 26322907
(E)-1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 55566732
2-cyclohexyl-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone
CID 55586569
3-[[4-(2-cyclohexylacetyl)piperazin-1-yl]methyl]benzoic acid
CID 122028917
tert-butyl 4-(aminomethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate
CID 86277729
1-[[3-(trifluoromethyl)phenyl]methyl]cycloheptan-1-amine
CID 62621040
1-(4-acetyl-1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 134061591
1-(4-methylpiperidin-1-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 78768057
1-[[3-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide
CID 23027904
cyclohexyl-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19329676
2-amino-1-[(3S)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]ethanone
CID 95550375
1-cyclohexyl-2-[3-(trifluoromethyl)phenyl]ethanone
CID 55095836

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-1-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]ethanone?
The IUPAC name of 2-cyclohexyl-1-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]ethanone (CID 42194609) is 2-cyclohexyl-1-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-cyclohexyl-1-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-cyclohexyl-1-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]ethanone is O=C(CC1CCCCC1)N1CCC(CO)(Cc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 2-cyclohexyl-1-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]ethanone?
The InChIKey is KRHHFQWAHMYHIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F3NO2/c23-22(24,25)19-8-4-7-18(13-19)15-21(16-27)9-11-26(12-10-21)20(28)14-17-5-2-1-3-6-17/h4,7-8,13,17,27H,1-3,5-6,9-12,14-16H2.
What are the key properties of 2-cyclohexyl-1-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]ethanone?
2-cyclohexyl-1-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]ethanone has a molecular weight of 397.48 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-1-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 42194609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).