1-(4-methylpiperidin-1-yl)-2-[2-piperidin-4-yl-4-(trifluoromethyl)phenoxy]ethanone;hydrochloride

C20H28ClF3N2O2 — CID 166174085

IUPAC1-(4-methylpiperidin-1-yl)-2-[2-piperidin-4-yl-4-(trifluoromethyl)phenoxy]ethanone;hydrochloride
SMILESCC1CCN(C(=O)COc2ccc(C(F)(F)F)cc2C2CCNCC2)CC1.Cl
InChIInChI=1S/C20H27F3N2O2.ClH/c1-14-6-10-25(11-7-14)19(26)13-27-18-3-2-16(20(21,22)23)12-17(18)15-4-8-24-9-5-15;/h2-3,12,14-15,24H,4-11,13H2,1H3;1H
InChIKeyNNPGLPFBPCBEDX-UHFFFAOYSA-N
MW420.90 g/mol
LogP4.23
Rot. Bonds4

About 1-(4-methylpiperidin-1-yl)-2-[2-piperidin-4-yl-4-(trifluoromethyl)phenoxy]ethanone;hydrochloride

1-(4-methylpiperidin-1-yl)-2-[2-piperidin-4-yl-4-(trifluoromethyl)phenoxy]ethanone;hydrochloride (PubChem CID 166174085) has the molecular formula C20H28ClF3N2O2 and a molecular weight of 420.90 g/mol. Its IUPAC name is 1-(4-methylpiperidin-1-yl)-2-[2-piperidin-4-yl-4-(trifluoromethyl)phenoxy]ethanone;hydrochloride.

Molecular Properties

Compound Name1-(4-methylpiperidin-1-yl)-2-[2-piperidin-4-yl-4-(trifluoromethyl)phenoxy]ethanone;hydrochloride
PubChem CID166174085
Molecular FormulaC20H28ClF3N2O2
Molecular Weight420.90 g/mol
Exact Mass420.18
IUPAC Name1-(4-methylpiperidin-1-yl)-2-[2-piperidin-4-yl-4-(trifluoromethyl)phenoxy]ethanone;hydrochloride
SMILESCC1CCN(C(=O)COc2ccc(C(F)(F)F)cc2C2CCNCC2)CC1.Cl
InChIInChI=1S/C20H27F3N2O2.ClH/c1-14-6-10-25(11-7-14)19(26)13-27-18-3-2-16(20(21,22)23)12-17(18)15-4-8-24-9-5-15;/h2-3,12,14-15,24H,4-11,13H2,1H3;1H
InChIKeyNNPGLPFBPCBEDX-UHFFFAOYSA-N
XLogP4.23
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.90
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-piperidin-4-yl-4-(trifluoromethyl)phenoxy]-1-pyrrolidin-1-ylethanone
CID 166174078
1-(3-methylpiperidin-1-yl)-2-[2-piperidin-4-yl-4-(trifluoromethyl)phenoxy]ethanone;hydrochloride
CID 166174081
1-(4-methylpiperidin-1-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 78768057
2-[2-amino-4-(trifluoromethyl)phenoxy]-1-pyrrolidin-1-ylethanone
CID 82007821
1-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]-2-[2-(trifluoromethyl)phenoxy]ethanone
CID 55950590
1-(1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)phenoxy]ethanone;hydrochloride
CID 119415304
2-(2-ethylphenoxy)-1-(4-methylpiperidin-1-yl)ethanone
CID 78760389
1-(4-hydroxypiperidin-1-yl)-2-[4-(trifluoromethyl)phenoxy]ethanone
CID 110895179
2-(2,4-ditert-butylphenoxy)-1-[4-(methylamino)piperidin-1-yl]ethanone
CID 119560992
4-[2-(methoxymethoxy)-5-(trifluoromethyl)phenyl]cyclohexane-1-carboxylic acid
CID 171115863
N-[2-chloro-5-(trifluoromethyl)phenyl]-N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]methanesulfonamide
CID 1160808
ethyl 1-[2-piperidin-4-yl-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
CID 118550890

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpiperidin-1-yl)-2-[2-piperidin-4-yl-4-(trifluoromethyl)phenoxy]ethanone;hydrochloride?
The IUPAC name of 1-(4-methylpiperidin-1-yl)-2-[2-piperidin-4-yl-4-(trifluoromethyl)phenoxy]ethanone;hydrochloride (CID 166174085) is 1-(4-methylpiperidin-1-yl)-2-[2-piperidin-4-yl-4-(trifluoromethyl)phenoxy]ethanone;hydrochloride.
What is the SMILES notation for 1-(4-methylpiperidin-1-yl)-2-[2-piperidin-4-yl-4-(trifluoromethyl)phenoxy]ethanone;hydrochloride?
The canonical SMILES for 1-(4-methylpiperidin-1-yl)-2-[2-piperidin-4-yl-4-(trifluoromethyl)phenoxy]ethanone;hydrochloride is CC1CCN(C(=O)COc2ccc(C(F)(F)F)cc2C2CCNCC2)CC1.Cl.
What is the InChIKey of 1-(4-methylpiperidin-1-yl)-2-[2-piperidin-4-yl-4-(trifluoromethyl)phenoxy]ethanone;hydrochloride?
The InChIKey is NNPGLPFBPCBEDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F3N2O2.ClH/c1-14-6-10-25(11-7-14)19(26)13-27-18-3-2-16(20(21,22)23)12-17(18)15-4-8-24-9-5-15;/h2-3,12,14-15,24H,4-11,13H2,1H3;1H.
What are the key properties of 1-(4-methylpiperidin-1-yl)-2-[2-piperidin-4-yl-4-(trifluoromethyl)phenoxy]ethanone;hydrochloride?
1-(4-methylpiperidin-1-yl)-2-[2-piperidin-4-yl-4-(trifluoromethyl)phenoxy]ethanone;hydrochloride has a molecular weight of 420.90 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpiperidin-1-yl)-2-[2-piperidin-4-yl-4-(trifluoromethyl)phenoxy]ethanone;hydrochloride is sourced from PubChem (CID 166174085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).