(4-methoxypiperidin-4-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone;dihydrochloride

C18H26Cl2F3N3O2 — CID 119828329

IUPAC(4-methoxypiperidin-4-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone;dihydrochloride
SMILESCOC1(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)CCNCC1.Cl.Cl
InChIInChI=1S/C18H24F3N3O2.2ClH/c1-26-17(5-7-22-8-6-17)16(25)24-11-9-23(10-12-24)15-4-2-3-14(13-15)18(19,20)21;;/h2-4,13,22H,5-12H2,1H3;2*1H
InChIKeyOKHOIZYXQQLETF-UHFFFAOYSA-N
MW444.33 g/mol
LogP2.97
Rot. Bonds3

About (4-methoxypiperidin-4-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone;dihydrochloride

(4-methoxypiperidin-4-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone;dihydrochloride (PubChem CID 119828329) has the molecular formula C18H26Cl2F3N3O2 and a molecular weight of 444.33 g/mol. Its IUPAC name is (4-methoxypiperidin-4-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name(4-methoxypiperidin-4-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone;dihydrochloride
PubChem CID119828329
Molecular FormulaC18H26Cl2F3N3O2
Molecular Weight444.33 g/mol
Exact Mass443.14
IUPAC Name(4-methoxypiperidin-4-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone;dihydrochloride
SMILESCOC1(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)CCNCC1.Cl.Cl
InChIInChI=1S/C18H24F3N3O2.2ClH/c1-26-17(5-7-22-8-6-17)16(25)24-11-9-23(10-12-24)15-4-2-3-14(13-15)18(19,20)21;;/h2-4,13,22H,5-12H2,1H3;2*1H
InChIKeyOKHOIZYXQQLETF-UHFFFAOYSA-N
XLogP2.97
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.33
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1-aminocyclopentyl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 119828301
tert-butyl 4-[3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxylate;1-[3-(trifluoromethyl)phenyl]-1,4-diazepane
CID 159737493
[4-(2-methoxyphenyl)piperazin-1-yl]-(4-methoxypiperidin-4-yl)methanone;dihydrochloride
CID 119826585
formaldehyde;1-[3-(trifluoromethyl)phenyl]piperazine
CID 159253416
N,N-dimethyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 2973748
pyrrolidin-3-yl-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 119828342
(4-methoxypiperidin-4-yl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone;dihydrochloride
CID 119838363
[2-(methylamino)-2-oxoethyl] 4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 69364898
(3,5-dimethoxy-4-methylphenyl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 33232919
(3-chlorophenyl)-[4-(4-methoxypiperidine-4-carbonyl)-1,4-diazepan-1-yl]methanone;hydrochloride
CID 119747867
1,3-dihydroisoindol-2-yl-(4-methoxypiperidin-4-yl)methanone;hydrochloride
CID 119777882
(4-fluorophenyl)-[4-(4-methoxypiperidine-4-carbonyl)-1,4-diazepan-1-yl]methanone;hydrochloride
CID 119710373

Frequently Asked Questions

What is the IUPAC name of (4-methoxypiperidin-4-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone;dihydrochloride?
The IUPAC name of (4-methoxypiperidin-4-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone;dihydrochloride (CID 119828329) is (4-methoxypiperidin-4-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone;dihydrochloride.
What is the SMILES notation for (4-methoxypiperidin-4-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone;dihydrochloride?
The canonical SMILES for (4-methoxypiperidin-4-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone;dihydrochloride is COC1(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)CCNCC1.Cl.Cl.
What is the InChIKey of (4-methoxypiperidin-4-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone;dihydrochloride?
The InChIKey is OKHOIZYXQQLETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3N3O2.2ClH/c1-26-17(5-7-22-8-6-17)16(25)24-11-9-23(10-12-24)15-4-2-3-14(13-15)18(19,20)21;;/h2-4,13,22H,5-12H2,1H3;2*1H.
What are the key properties of (4-methoxypiperidin-4-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone;dihydrochloride?
(4-methoxypiperidin-4-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone;dihydrochloride has a molecular weight of 444.33 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxypiperidin-4-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 119828329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).