1-[4-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]piperazin-1-yl]-2,2,3,3,4,4,4-heptafluorobutan-1-one

C19H15F7N4O3 — CID 46082101

IUPAC1-[4-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]piperazin-1-yl]-2,2,3,3,4,4,4-heptafluorobutan-1-one
SMILESO=C(N1CCN(c2nccc(-c3ccc4c(c3)OCO4)n2)CC1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C19H15F7N4O3/c20-17(21,18(22,23)19(24,25)26)15(31)29-5-7-30(8-6-29)16-27-4-3-12(28-16)11-1-2-13-14(9-11)33-10-32-13/h1-4,9H,5-8,10H2
InChIKeyOGMRTYLXJVZBIR-UHFFFAOYSA-N
MW480.34 g/mol
LogP3.35
Rot. Bonds4

About 1-[4-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]piperazin-1-yl]-2,2,3,3,4,4,4-heptafluorobutan-1-one

1-[4-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]piperazin-1-yl]-2,2,3,3,4,4,4-heptafluorobutan-1-one (PubChem CID 46082101) has the molecular formula C19H15F7N4O3 and a molecular weight of 480.34 g/mol. Its IUPAC name is 1-[4-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]piperazin-1-yl]-2,2,3,3,4,4,4-heptafluorobutan-1-one.

Molecular Properties

Compound Name1-[4-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]piperazin-1-yl]-2,2,3,3,4,4,4-heptafluorobutan-1-one
PubChem CID46082101
Molecular FormulaC19H15F7N4O3
Molecular Weight480.34 g/mol
Exact Mass480.10
IUPAC Name1-[4-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]piperazin-1-yl]-2,2,3,3,4,4,4-heptafluorobutan-1-one
SMILESO=C(N1CCN(c2nccc(-c3ccc4c(c3)OCO4)n2)CC1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C19H15F7N4O3/c20-17(21,18(22,23)19(24,25)26)15(31)29-5-7-30(8-6-29)16-27-4-3-12(28-16)11-1-2-13-14(9-11)33-10-32-13/h1-4,9H,5-8,10H2
InChIKeyOGMRTYLXJVZBIR-UHFFFAOYSA-N
XLogP3.35
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.34
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]piperazin-1-yl]-2,2,3,3,4,4,4-heptafluorobutan-1-one?
The IUPAC name of 1-[4-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]piperazin-1-yl]-2,2,3,3,4,4,4-heptafluorobutan-1-one (CID 46082101) is 1-[4-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]piperazin-1-yl]-2,2,3,3,4,4,4-heptafluorobutan-1-one.
What is the SMILES notation for 1-[4-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]piperazin-1-yl]-2,2,3,3,4,4,4-heptafluorobutan-1-one?
The canonical SMILES for 1-[4-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]piperazin-1-yl]-2,2,3,3,4,4,4-heptafluorobutan-1-one is O=C(N1CCN(c2nccc(-c3ccc4c(c3)OCO4)n2)CC1)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-[4-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]piperazin-1-yl]-2,2,3,3,4,4,4-heptafluorobutan-1-one?
The InChIKey is OGMRTYLXJVZBIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F7N4O3/c20-17(21,18(22,23)19(24,25)26)15(31)29-5-7-30(8-6-29)16-27-4-3-12(28-16)11-1-2-13-14(9-11)33-10-32-13/h1-4,9H,5-8,10H2.
What are the key properties of 1-[4-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]piperazin-1-yl]-2,2,3,3,4,4,4-heptafluorobutan-1-one?
1-[4-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]piperazin-1-yl]-2,2,3,3,4,4,4-heptafluorobutan-1-one has a molecular weight of 480.34 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]piperazin-1-yl]-2,2,3,3,4,4,4-heptafluorobutan-1-one is sourced from PubChem (CID 46082101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).