2-[3,5-bis(trifluoromethyl)phenyl]-1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone

C19H16F6N6O — CID 162386646

IUPAC2-[3,5-bis(trifluoromethyl)phenyl]-1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone
SMILESO=C(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(c2ccc3nncn3n2)CC1
InChIInChI=1S/C19H16F6N6O/c20-18(21,22)13-7-12(8-14(10-13)19(23,24)25)9-17(32)30-5-3-29(4-6-30)16-2-1-15-27-26-11-31(15)28-16/h1-2,7-8,10-11H,3-6,9H2
InChIKeyWCOMCENHGAVSHF-UHFFFAOYSA-N
MW458.37 g/mol
LogP3.05
Rot. Bonds3

About 2-[3,5-bis(trifluoromethyl)phenyl]-1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone

2-[3,5-bis(trifluoromethyl)phenyl]-1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone (PubChem CID 162386646) has the molecular formula C19H16F6N6O and a molecular weight of 458.37 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)phenyl]-1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone
PubChem CID162386646
Molecular FormulaC19H16F6N6O
Molecular Weight458.37 g/mol
Exact Mass458.13
IUPAC Name2-[3,5-bis(trifluoromethyl)phenyl]-1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone
SMILESO=C(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(c2ccc3nncn3n2)CC1
InChIInChI=1S/C19H16F6N6O/c20-18(21,22)13-7-12(8-14(10-13)19(23,24)25)9-17(32)30-5-3-29(4-6-30)16-2-1-15-27-26-11-31(15)28-16/h1-2,7-8,10-11H,3-6,9H2
InChIKeyWCOMCENHGAVSHF-UHFFFAOYSA-N
XLogP3.05
TPSA66.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.37
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone (CID 162386646) is 2-[3,5-bis(trifluoromethyl)phenyl]-1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone is O=C(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(c2ccc3nncn3n2)CC1.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone?
The InChIKey is WCOMCENHGAVSHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F6N6O/c20-18(21,22)13-7-12(8-14(10-13)19(23,24)25)9-17(32)30-5-3-29(4-6-30)16-2-1-15-27-26-11-31(15)28-16/h1-2,7-8,10-11H,3-6,9H2.
What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone?
2-[3,5-bis(trifluoromethyl)phenyl]-1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone has a molecular weight of 458.37 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)phenyl]-1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 162386646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).