2,2,2-trifluoro-1-[2-(morpholine-4-carbonyl)-4-piperidin-4-ylpiperazin-1-yl]ethanone;dihydrochloride

C16H27Cl2F3N4O3 — CID 86635786

IUPAC2,2,2-trifluoro-1-[2-(morpholine-4-carbonyl)-4-piperidin-4-ylpiperazin-1-yl]ethanone;dihydrochloride
SMILESCl.Cl.O=C(C1CN(C2CCNCC2)CCN1C(=O)C(F)(F)F)N1CCOCC1
InChIInChI=1S/C16H25F3N4O3.2ClH/c17-16(18,19)15(25)23-6-5-22(12-1-3-20-4-2-12)11-13(23)14(24)21-7-9-26-10-8-21;;/h12-13,20H,1-11H2;2*1H
InChIKeyJTKCIODUMQYJBR-UHFFFAOYSA-N
MW451.32 g/mol
LogP0.52
Rot. Bonds2

About 2,2,2-trifluoro-1-[2-(morpholine-4-carbonyl)-4-piperidin-4-ylpiperazin-1-yl]ethanone;dihydrochloride

2,2,2-trifluoro-1-[2-(morpholine-4-carbonyl)-4-piperidin-4-ylpiperazin-1-yl]ethanone;dihydrochloride (PubChem CID 86635786) has the molecular formula C16H27Cl2F3N4O3 and a molecular weight of 451.32 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[2-(morpholine-4-carbonyl)-4-piperidin-4-ylpiperazin-1-yl]ethanone;dihydrochloride.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[2-(morpholine-4-carbonyl)-4-piperidin-4-ylpiperazin-1-yl]ethanone;dihydrochloride
PubChem CID86635786
Molecular FormulaC16H27Cl2F3N4O3
Molecular Weight451.32 g/mol
Exact Mass450.14
IUPAC Name2,2,2-trifluoro-1-[2-(morpholine-4-carbonyl)-4-piperidin-4-ylpiperazin-1-yl]ethanone;dihydrochloride
SMILESCl.Cl.O=C(C1CN(C2CCNCC2)CCN1C(=O)C(F)(F)F)N1CCOCC1
InChIInChI=1S/C16H25F3N4O3.2ClH/c17-16(18,19)15(25)23-6-5-22(12-1-3-20-4-2-12)11-13(23)14(24)21-7-9-26-10-8-21;;/h12-13,20H,1-11H2;2*1H
InChIKeyJTKCIODUMQYJBR-UHFFFAOYSA-N
XLogP0.52
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.32
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[2-(morpholine-4-carbonyl)-4-piperidin-4-ylpiperazin-1-yl]ethanone;dihydrochloride?
The IUPAC name of 2,2,2-trifluoro-1-[2-(morpholine-4-carbonyl)-4-piperidin-4-ylpiperazin-1-yl]ethanone;dihydrochloride (CID 86635786) is 2,2,2-trifluoro-1-[2-(morpholine-4-carbonyl)-4-piperidin-4-ylpiperazin-1-yl]ethanone;dihydrochloride.
What is the SMILES notation for 2,2,2-trifluoro-1-[2-(morpholine-4-carbonyl)-4-piperidin-4-ylpiperazin-1-yl]ethanone;dihydrochloride?
The canonical SMILES for 2,2,2-trifluoro-1-[2-(morpholine-4-carbonyl)-4-piperidin-4-ylpiperazin-1-yl]ethanone;dihydrochloride is Cl.Cl.O=C(C1CN(C2CCNCC2)CCN1C(=O)C(F)(F)F)N1CCOCC1.
What is the InChIKey of 2,2,2-trifluoro-1-[2-(morpholine-4-carbonyl)-4-piperidin-4-ylpiperazin-1-yl]ethanone;dihydrochloride?
The InChIKey is JTKCIODUMQYJBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F3N4O3.2ClH/c17-16(18,19)15(25)23-6-5-22(12-1-3-20-4-2-12)11-13(23)14(24)21-7-9-26-10-8-21;;/h12-13,20H,1-11H2;2*1H.
What are the key properties of 2,2,2-trifluoro-1-[2-(morpholine-4-carbonyl)-4-piperidin-4-ylpiperazin-1-yl]ethanone;dihydrochloride?
2,2,2-trifluoro-1-[2-(morpholine-4-carbonyl)-4-piperidin-4-ylpiperazin-1-yl]ethanone;dihydrochloride has a molecular weight of 451.32 g/mol, XLogP of 0.52, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[2-(morpholine-4-carbonyl)-4-piperidin-4-ylpiperazin-1-yl]ethanone;dihydrochloride is sourced from PubChem (CID 86635786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).