6-[6-oxo-6-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]hexan-2-yl]-2-(trifluoromethyl)pyridazin-3-one

C20H22F6N6O2 — CID 168798765

IUPAC6-[6-oxo-6-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]hexan-2-yl]-2-(trifluoromethyl)pyridazin-3-one
SMILESCC(CCCC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1)c1ccc(=O)n(C(F)(F)F)n1
InChIInChI=1S/C20H22F6N6O2/c1-13(15-5-6-17(34)32(29-15)20(24,25)26)3-2-4-16(33)30-7-9-31(10-8-30)18-27-11-14(12-28-18)19(21,22)23/h5-6,11-13H,2-4,7-10H2,1H3
InChIKeyUHWJQMPVCZEANJ-UHFFFAOYSA-N
MW492.42 g/mol
LogP3.15
Rot. Bonds6

About 6-[6-oxo-6-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]hexan-2-yl]-2-(trifluoromethyl)pyridazin-3-one

6-[6-oxo-6-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]hexan-2-yl]-2-(trifluoromethyl)pyridazin-3-one (PubChem CID 168798765) has the molecular formula C20H22F6N6O2 and a molecular weight of 492.42 g/mol. Its IUPAC name is 6-[6-oxo-6-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]hexan-2-yl]-2-(trifluoromethyl)pyridazin-3-one.

Molecular Properties

Compound Name6-[6-oxo-6-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]hexan-2-yl]-2-(trifluoromethyl)pyridazin-3-one
PubChem CID168798765
Molecular FormulaC20H22F6N6O2
Molecular Weight492.42 g/mol
Exact Mass492.17
IUPAC Name6-[6-oxo-6-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]hexan-2-yl]-2-(trifluoromethyl)pyridazin-3-one
SMILESCC(CCCC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1)c1ccc(=O)n(C(F)(F)F)n1
InChIInChI=1S/C20H22F6N6O2/c1-13(15-5-6-17(34)32(29-15)20(24,25)26)3-2-4-16(33)30-7-9-31(10-8-30)18-27-11-14(12-28-18)19(21,22)23/h5-6,11-13H,2-4,7-10H2,1H3
InChIKeyUHWJQMPVCZEANJ-UHFFFAOYSA-N
XLogP3.15
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.42
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[6-oxo-6-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]hexan-2-yl]-2-(trifluoromethyl)pyridazin-3-one?
The IUPAC name of 6-[6-oxo-6-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]hexan-2-yl]-2-(trifluoromethyl)pyridazin-3-one (CID 168798765) is 6-[6-oxo-6-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]hexan-2-yl]-2-(trifluoromethyl)pyridazin-3-one.
What is the SMILES notation for 6-[6-oxo-6-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]hexan-2-yl]-2-(trifluoromethyl)pyridazin-3-one?
The canonical SMILES for 6-[6-oxo-6-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]hexan-2-yl]-2-(trifluoromethyl)pyridazin-3-one is CC(CCCC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1)c1ccc(=O)n(C(F)(F)F)n1.
What is the InChIKey of 6-[6-oxo-6-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]hexan-2-yl]-2-(trifluoromethyl)pyridazin-3-one?
The InChIKey is UHWJQMPVCZEANJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F6N6O2/c1-13(15-5-6-17(34)32(29-15)20(24,25)26)3-2-4-16(33)30-7-9-31(10-8-30)18-27-11-14(12-28-18)19(21,22)23/h5-6,11-13H,2-4,7-10H2,1H3.
What are the key properties of 6-[6-oxo-6-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]hexan-2-yl]-2-(trifluoromethyl)pyridazin-3-one?
6-[6-oxo-6-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]hexan-2-yl]-2-(trifluoromethyl)pyridazin-3-one has a molecular weight of 492.42 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-oxo-6-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]hexan-2-yl]-2-(trifluoromethyl)pyridazin-3-one is sourced from PubChem (CID 168798765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).