(1-ethylpiperidin-3-yl) 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate

C19H25F3N6O2 — CID 55477030

IUPAC(1-ethylpiperidin-3-yl) 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate
SMILESCCN1CCCC(OC(=O)C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)C1
InChIInChI=1S/C19H25F3N6O2/c1-2-26-9-3-4-14(12-26)30-17(29)13-7-10-27(11-8-13)16-6-5-15-23-24-18(19(20,21)22)28(15)25-16/h5-6,13-14H,2-4,7-12H2,1H3
InChIKeyVQYSOANISNKTRW-UHFFFAOYSA-N
MW426.44 g/mol
LogP2.39
Rot. Bonds4

About (1-ethylpiperidin-3-yl) 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate

(1-ethylpiperidin-3-yl) 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate (PubChem CID 55477030) has the molecular formula C19H25F3N6O2 and a molecular weight of 426.44 g/mol. Its IUPAC name is (1-ethylpiperidin-3-yl) 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Name(1-ethylpiperidin-3-yl) 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate
PubChem CID55477030
Molecular FormulaC19H25F3N6O2
Molecular Weight426.44 g/mol
Exact Mass426.20
IUPAC Name(1-ethylpiperidin-3-yl) 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate
SMILESCCN1CCCC(OC(=O)C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)C1
InChIInChI=1S/C19H25F3N6O2/c1-2-26-9-3-4-14(12-26)30-17(29)13-7-10-27(11-8-13)16-6-5-15-23-24-18(19(20,21)22)28(15)25-16/h5-6,13-14H,2-4,7-12H2,1H3
InChIKeyVQYSOANISNKTRW-UHFFFAOYSA-N
XLogP2.39
TPSA75.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (1-ethylpiperidin-3-yl) 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate?
The IUPAC name of (1-ethylpiperidin-3-yl) 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate (CID 55477030) is (1-ethylpiperidin-3-yl) 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate.
What is the SMILES notation for (1-ethylpiperidin-3-yl) 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate?
The canonical SMILES for (1-ethylpiperidin-3-yl) 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate is CCN1CCCC(OC(=O)C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)C1.
What is the InChIKey of (1-ethylpiperidin-3-yl) 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate?
The InChIKey is VQYSOANISNKTRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N6O2/c1-2-26-9-3-4-14(12-26)30-17(29)13-7-10-27(11-8-13)16-6-5-15-23-24-18(19(20,21)22)28(15)25-16/h5-6,13-14H,2-4,7-12H2,1H3.
What are the key properties of (1-ethylpiperidin-3-yl) 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate?
(1-ethylpiperidin-3-yl) 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate has a molecular weight of 426.44 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylpiperidin-3-yl) 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate is sourced from PubChem (CID 55477030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).