5-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethoxy]-4-(trifluoromethyl)diazinan-3-one

C19H24F6N6O4 — CID 154826214

IUPAC5-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethoxy]-4-(trifluoromethyl)diazinan-3-one
SMILESO=C1NNCC(OCCOCCC(=O)N2CCN(c3ncc(C(F)(F)F)cn3)CC2)C1C(F)(F)F
InChIInChI=1S/C19H24F6N6O4/c20-18(21,22)12-9-26-17(27-10-12)31-4-2-30(3-5-31)14(32)1-6-34-7-8-35-13-11-28-29-16(33)15(13)19(23,24)25/h9-10,13,15,28H,1-8,11H2,(H,29,33)
InChIKeyXFVSTKNXIZTWFT-UHFFFAOYSA-N
MW514.43 g/mol
LogP0.75
Rot. Bonds8

About 5-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethoxy]-4-(trifluoromethyl)diazinan-3-one

5-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethoxy]-4-(trifluoromethyl)diazinan-3-one (PubChem CID 154826214) has the molecular formula C19H24F6N6O4 and a molecular weight of 514.43 g/mol. Its IUPAC name is 5-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethoxy]-4-(trifluoromethyl)diazinan-3-one.

Molecular Properties

Compound Name5-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethoxy]-4-(trifluoromethyl)diazinan-3-one
PubChem CID154826214
Molecular FormulaC19H24F6N6O4
Molecular Weight514.43 g/mol
Exact Mass514.18
IUPAC Name5-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethoxy]-4-(trifluoromethyl)diazinan-3-one
SMILESO=C1NNCC(OCCOCCC(=O)N2CCN(c3ncc(C(F)(F)F)cn3)CC2)C1C(F)(F)F
InChIInChI=1S/C19H24F6N6O4/c20-18(21,22)12-9-26-17(27-10-12)31-4-2-30(3-5-31)14(32)1-6-34-7-8-35-13-11-28-29-16(33)15(13)19(23,24)25/h9-10,13,15,28H,1-8,11H2,(H,29,33)
InChIKeyXFVSTKNXIZTWFT-UHFFFAOYSA-N
XLogP0.75
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.43
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 5-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethoxy]-4-(trifluoromethyl)diazinan-3-one?
The IUPAC name of 5-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethoxy]-4-(trifluoromethyl)diazinan-3-one (CID 154826214) is 5-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethoxy]-4-(trifluoromethyl)diazinan-3-one.
What is the SMILES notation for 5-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethoxy]-4-(trifluoromethyl)diazinan-3-one?
The canonical SMILES for 5-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethoxy]-4-(trifluoromethyl)diazinan-3-one is O=C1NNCC(OCCOCCC(=O)N2CCN(c3ncc(C(F)(F)F)cn3)CC2)C1C(F)(F)F.
What is the InChIKey of 5-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethoxy]-4-(trifluoromethyl)diazinan-3-one?
The InChIKey is XFVSTKNXIZTWFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F6N6O4/c20-18(21,22)12-9-26-17(27-10-12)31-4-2-30(3-5-31)14(32)1-6-34-7-8-35-13-11-28-29-16(33)15(13)19(23,24)25/h9-10,13,15,28H,1-8,11H2,(H,29,33).
What are the key properties of 5-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethoxy]-4-(trifluoromethyl)diazinan-3-one?
5-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethoxy]-4-(trifluoromethyl)diazinan-3-one has a molecular weight of 514.43 g/mol, XLogP of 0.75, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethoxy]-4-(trifluoromethyl)diazinan-3-one is sourced from PubChem (CID 154826214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).