(4-methoxypiperidin-4-yl)-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methanone;hydrochloride

C16H29ClF3N3O3 — CID 119752114

IUPAC(4-methoxypiperidin-4-yl)-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methanone;hydrochloride
SMILESCOC1(C(=O)N2CCN(CCCOCC(F)(F)F)CC2)CCNCC1.Cl
InChIInChI=1S/C16H28F3N3O3.ClH/c1-24-15(3-5-20-6-4-15)14(23)22-10-8-21(9-11-22)7-2-12-25-13-16(17,18)19;/h20H,2-13H2,1H3;1H
InChIKeyGQESTVSFAYOGLQ-UHFFFAOYSA-N
MW403.87 g/mol
LogP1.29
Rot. Bonds7

About (4-methoxypiperidin-4-yl)-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methanone;hydrochloride

(4-methoxypiperidin-4-yl)-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methanone;hydrochloride (PubChem CID 119752114) has the molecular formula C16H29ClF3N3O3 and a molecular weight of 403.87 g/mol. Its IUPAC name is (4-methoxypiperidin-4-yl)-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name(4-methoxypiperidin-4-yl)-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methanone;hydrochloride
PubChem CID119752114
Molecular FormulaC16H29ClF3N3O3
Molecular Weight403.87 g/mol
Exact Mass403.18
IUPAC Name(4-methoxypiperidin-4-yl)-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methanone;hydrochloride
SMILESCOC1(C(=O)N2CCN(CCCOCC(F)(F)F)CC2)CCNCC1.Cl
InChIInChI=1S/C16H28F3N3O3.ClH/c1-24-15(3-5-20-6-4-15)14(23)22-10-8-21(9-11-22)7-2-12-25-13-16(17,18)19;/h20H,2-13H2,1H3;1H
InChIKeyGQESTVSFAYOGLQ-UHFFFAOYSA-N
XLogP1.29
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.87
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-methoxypiperidin-4-yl)-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methanone;hydrochloride?
The IUPAC name of (4-methoxypiperidin-4-yl)-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methanone;hydrochloride (CID 119752114) is (4-methoxypiperidin-4-yl)-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methanone;hydrochloride.
What is the SMILES notation for (4-methoxypiperidin-4-yl)-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methanone;hydrochloride?
The canonical SMILES for (4-methoxypiperidin-4-yl)-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methanone;hydrochloride is COC1(C(=O)N2CCN(CCCOCC(F)(F)F)CC2)CCNCC1.Cl.
What is the InChIKey of (4-methoxypiperidin-4-yl)-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methanone;hydrochloride?
The InChIKey is GQESTVSFAYOGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28F3N3O3.ClH/c1-24-15(3-5-20-6-4-15)14(23)22-10-8-21(9-11-22)7-2-12-25-13-16(17,18)19;/h20H,2-13H2,1H3;1H.
What are the key properties of (4-methoxypiperidin-4-yl)-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methanone;hydrochloride?
(4-methoxypiperidin-4-yl)-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methanone;hydrochloride has a molecular weight of 403.87 g/mol, XLogP of 1.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxypiperidin-4-yl)-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 119752114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).