1-[2-[1-(dimethylamino)ethyl]piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone;hydrochloride

C18H26ClF3N2O — CID 67902362

IUPAC1-[2-[1-(dimethylamino)ethyl]piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone;hydrochloride
SMILESCC(C1CCCCN1C(=O)Cc1cccc(C(F)(F)F)c1)N(C)C.Cl
InChIInChI=1S/C18H25F3N2O.ClH/c1-13(22(2)3)16-9-4-5-10-23(16)17(24)12-14-7-6-8-15(11-14)18(19,20)21;/h6-8,11,13,16H,4-5,9-10,12H2,1-3H3;1H
InChIKeyYWGHXCSUFGWBDV-UHFFFAOYSA-N
MW378.87 g/mol
LogP4.00
Rot. Bonds4

About 1-[2-[1-(dimethylamino)ethyl]piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone;hydrochloride

1-[2-[1-(dimethylamino)ethyl]piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone;hydrochloride (PubChem CID 67902362) has the molecular formula C18H26ClF3N2O and a molecular weight of 378.87 g/mol. Its IUPAC name is 1-[2-[1-(dimethylamino)ethyl]piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone;hydrochloride.

Molecular Properties

Compound Name1-[2-[1-(dimethylamino)ethyl]piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone;hydrochloride
PubChem CID67902362
Molecular FormulaC18H26ClF3N2O
Molecular Weight378.87 g/mol
Exact Mass378.17
IUPAC Name1-[2-[1-(dimethylamino)ethyl]piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone;hydrochloride
SMILESCC(C1CCCCN1C(=O)Cc1cccc(C(F)(F)F)c1)N(C)C.Cl
InChIInChI=1S/C18H25F3N2O.ClH/c1-13(22(2)3)16-9-4-5-10-23(16)17(24)12-14-7-6-8-15(11-14)18(19,20)21;/h6-8,11,13,16H,4-5,9-10,12H2,1-3H3;1H
InChIKeyYWGHXCSUFGWBDV-UHFFFAOYSA-N
XLogP4.00
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.87
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-bromophenyl)-1-[2-[1-(dimethylamino)ethyl]piperidin-1-yl]ethanone
CID 23200937
1-[(2R)-2-pyridin-2-ylpiperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 99950649
1-[2-(1-aminoethyl)piperidin-1-yl]-2-(3-iodophenyl)ethanone;hydrochloride
CID 119435228
1-(4-methylpiperidin-1-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 78768057
6-methyl-1-[2-[3-(trifluoromethyl)phenyl]acetyl]piperidine-3-carboxylic acid
CID 122083935
[2-(1-aminoethyl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 119437119
1-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 125119581
1-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 124690087
1-cyclohexyl-2-[3-(trifluoromethyl)phenyl]ethanone
CID 55095836
1-(2-methylpiperidin-1-yl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethanone
CID 112768938
1-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 91773729
1-(4-acetyl-1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 134061591

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-(dimethylamino)ethyl]piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone;hydrochloride?
The IUPAC name of 1-[2-[1-(dimethylamino)ethyl]piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone;hydrochloride (CID 67902362) is 1-[2-[1-(dimethylamino)ethyl]piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone;hydrochloride.
What is the SMILES notation for 1-[2-[1-(dimethylamino)ethyl]piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone;hydrochloride?
The canonical SMILES for 1-[2-[1-(dimethylamino)ethyl]piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone;hydrochloride is CC(C1CCCCN1C(=O)Cc1cccc(C(F)(F)F)c1)N(C)C.Cl.
What is the InChIKey of 1-[2-[1-(dimethylamino)ethyl]piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone;hydrochloride?
The InChIKey is YWGHXCSUFGWBDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N2O.ClH/c1-13(22(2)3)16-9-4-5-10-23(16)17(24)12-14-7-6-8-15(11-14)18(19,20)21;/h6-8,11,13,16H,4-5,9-10,12H2,1-3H3;1H.
What are the key properties of 1-[2-[1-(dimethylamino)ethyl]piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone;hydrochloride?
1-[2-[1-(dimethylamino)ethyl]piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone;hydrochloride has a molecular weight of 378.87 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-(dimethylamino)ethyl]piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone;hydrochloride is sourced from PubChem (CID 67902362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).