1-(3-methylpiperidin-1-yl)-2-[2-piperidin-4-yl-4-(trifluoromethyl)phenoxy]ethanone;hydrochloride

C20H28ClF3N2O2 — CID 166174081

IUPAC1-(3-methylpiperidin-1-yl)-2-[2-piperidin-4-yl-4-(trifluoromethyl)phenoxy]ethanone;hydrochloride
SMILESCC1CCCN(C(=O)COc2ccc(C(F)(F)F)cc2C2CCNCC2)C1.Cl
InChIInChI=1S/C20H27F3N2O2.ClH/c1-14-3-2-10-25(12-14)19(26)13-27-18-5-4-16(20(21,22)23)11-17(18)15-6-8-24-9-7-15;/h4-5,11,14-15,24H,2-3,6-10,12-13H2,1H3;1H
InChIKeyFTPIIUYPOOWRJJ-UHFFFAOYSA-N
MW420.90 g/mol
LogP4.23
Rot. Bonds4

About 1-(3-methylpiperidin-1-yl)-2-[2-piperidin-4-yl-4-(trifluoromethyl)phenoxy]ethanone;hydrochloride

1-(3-methylpiperidin-1-yl)-2-[2-piperidin-4-yl-4-(trifluoromethyl)phenoxy]ethanone;hydrochloride (PubChem CID 166174081) has the molecular formula C20H28ClF3N2O2 and a molecular weight of 420.90 g/mol. Its IUPAC name is 1-(3-methylpiperidin-1-yl)-2-[2-piperidin-4-yl-4-(trifluoromethyl)phenoxy]ethanone;hydrochloride.

Molecular Properties

Compound Name1-(3-methylpiperidin-1-yl)-2-[2-piperidin-4-yl-4-(trifluoromethyl)phenoxy]ethanone;hydrochloride
PubChem CID166174081
Molecular FormulaC20H28ClF3N2O2
Molecular Weight420.90 g/mol
Exact Mass420.18
IUPAC Name1-(3-methylpiperidin-1-yl)-2-[2-piperidin-4-yl-4-(trifluoromethyl)phenoxy]ethanone;hydrochloride
SMILESCC1CCCN(C(=O)COc2ccc(C(F)(F)F)cc2C2CCNCC2)C1.Cl
InChIInChI=1S/C20H27F3N2O2.ClH/c1-14-3-2-10-25(12-14)19(26)13-27-18-5-4-16(20(21,22)23)11-17(18)15-6-8-24-9-7-15;/h4-5,11,14-15,24H,2-3,6-10,12-13H2,1H3;1H
InChIKeyFTPIIUYPOOWRJJ-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

1-(4-methylpiperidin-1-yl)-2-[2-piperidin-4-yl-4-(trifluoromethyl)phenoxy]ethanone;hydrochloride
CID 166174085
2-[2-piperidin-4-yl-4-(trifluoromethyl)phenoxy]-1-pyrrolidin-1-ylethanone
CID 166174078
1-(3-methylpiperidin-1-yl)-2-[2-propoxy-5-(trifluoromethyl)anilino]ethanone
CID 55437070
2-(2-methoxy-4-methylphenoxy)-1-(3-methylpiperidin-1-yl)ethanone
CID 78765268
2-(4-fluorophenoxy)-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 829809
2-[2-amino-4-(trifluoromethyl)phenoxy]-1-pyrrolidin-1-ylethanone
CID 82007821
2-(4-chloro-2-cyclohexylphenoxy)-1-(3-hydroxypiperidin-1-yl)ethanone
CID 78889023
2-[3-amino-4-(trifluoromethyl)phenoxy]-1-(3-methylpiperidin-1-yl)ethanone
CID 171392213
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
CID 55320542
1-[(3S)-3-(methylamino)piperidin-1-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone
CID 124575482
3-(3-methylpiperidin-1-yl)-3-oxo-N-[3-(trifluoromethyl)phenyl]propanamide
CID 108952355
1-[(3R)-3-methylpiperidin-1-yl]-2-phenoxyethanone
CID 40543103

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylpiperidin-1-yl)-2-[2-piperidin-4-yl-4-(trifluoromethyl)phenoxy]ethanone;hydrochloride?
The IUPAC name of 1-(3-methylpiperidin-1-yl)-2-[2-piperidin-4-yl-4-(trifluoromethyl)phenoxy]ethanone;hydrochloride (CID 166174081) is 1-(3-methylpiperidin-1-yl)-2-[2-piperidin-4-yl-4-(trifluoromethyl)phenoxy]ethanone;hydrochloride.
What is the SMILES notation for 1-(3-methylpiperidin-1-yl)-2-[2-piperidin-4-yl-4-(trifluoromethyl)phenoxy]ethanone;hydrochloride?
The canonical SMILES for 1-(3-methylpiperidin-1-yl)-2-[2-piperidin-4-yl-4-(trifluoromethyl)phenoxy]ethanone;hydrochloride is CC1CCCN(C(=O)COc2ccc(C(F)(F)F)cc2C2CCNCC2)C1.Cl.
What is the InChIKey of 1-(3-methylpiperidin-1-yl)-2-[2-piperidin-4-yl-4-(trifluoromethyl)phenoxy]ethanone;hydrochloride?
The InChIKey is FTPIIUYPOOWRJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F3N2O2.ClH/c1-14-3-2-10-25(12-14)19(26)13-27-18-5-4-16(20(21,22)23)11-17(18)15-6-8-24-9-7-15;/h4-5,11,14-15,24H,2-3,6-10,12-13H2,1H3;1H.
What are the key properties of 1-(3-methylpiperidin-1-yl)-2-[2-piperidin-4-yl-4-(trifluoromethyl)phenoxy]ethanone;hydrochloride?
1-(3-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-(3-methylpiperidin-1-yl)-2-[2-piperidin-4-yl-4-(trifluoromethyl)phenoxy]ethanone;hydrochloride is sourced from PubChem (CID 166174081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).