1-[4-[1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one

C16H27F3N4O2 — CID 86868091

IUPAC1-[4-[1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
SMILESCCN1CCN(C(=O)C(C)N2CCN(C(=O)CC(F)(F)F)CC2)CC1
InChIInChI=1S/C16H27F3N4O2/c1-3-20-4-6-23(7-5-20)15(25)13(2)21-8-10-22(11-9-21)14(24)12-16(17,18)19/h13H,3-12H2,1-2H3
InChIKeyYNPKYHMSCHKZTG-UHFFFAOYSA-N
MW364.41 g/mol
LogP0.64
Rot. Bonds4

About 1-[4-[1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one

1-[4-[1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one (PubChem CID 86868091) has the molecular formula C16H27F3N4O2 and a molecular weight of 364.41 g/mol. Its IUPAC name is 1-[4-[1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one.

Molecular Properties

Compound Name1-[4-[1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
PubChem CID86868091
Molecular FormulaC16H27F3N4O2
Molecular Weight364.41 g/mol
Exact Mass364.21
IUPAC Name1-[4-[1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
SMILESCCN1CCN(C(=O)C(C)N2CCN(C(=O)CC(F)(F)F)CC2)CC1
InChIInChI=1S/C16H27F3N4O2/c1-3-20-4-6-23(7-5-20)15(25)13(2)21-8-10-22(11-9-21)14(24)12-16(17,18)19/h13H,3-12H2,1-2H3
InChIKeyYNPKYHMSCHKZTG-UHFFFAOYSA-N
XLogP0.64
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one?
The IUPAC name of 1-[4-[1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one (CID 86868091) is 1-[4-[1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one.
What is the SMILES notation for 1-[4-[1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one?
The canonical SMILES for 1-[4-[1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one is CCN1CCN(C(=O)C(C)N2CCN(C(=O)CC(F)(F)F)CC2)CC1.
What is the InChIKey of 1-[4-[1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one?
The InChIKey is YNPKYHMSCHKZTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27F3N4O2/c1-3-20-4-6-23(7-5-20)15(25)13(2)21-8-10-22(11-9-21)14(24)12-16(17,18)19/h13H,3-12H2,1-2H3.
What are the key properties of 1-[4-[1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one?
1-[4-[1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one has a molecular weight of 364.41 g/mol, XLogP of 0.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one is sourced from PubChem (CID 86868091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).