N-butyl-N-ethyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide

C18H25F3N6O — CID 55478543

IUPACN-butyl-N-ethyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
SMILESCCCCN(CC)C(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1
InChIInChI=1S/C18H25F3N6O/c1-3-5-10-25(4-2)16(28)13-8-11-26(12-9-13)15-7-6-14-22-23-17(18(19,20)21)27(14)24-15/h6-7,13H,3-5,8-12H2,1-2H3
InChIKeyBQBLLMDXQBYIIZ-UHFFFAOYSA-N
MW398.43 g/mol
LogP3.01
Rot. Bonds6

About N-butyl-N-ethyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide

N-butyl-N-ethyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide (PubChem CID 55478543) has the molecular formula C18H25F3N6O and a molecular weight of 398.43 g/mol. Its IUPAC name is N-butyl-N-ethyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-butyl-N-ethyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
PubChem CID55478543
Molecular FormulaC18H25F3N6O
Molecular Weight398.43 g/mol
Exact Mass398.20
IUPAC NameN-butyl-N-ethyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
SMILESCCCCN(CC)C(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1
InChIInChI=1S/C18H25F3N6O/c1-3-5-10-25(4-2)16(28)13-8-11-26(12-9-13)15-7-6-14-22-23-17(18(19,20)21)27(14)24-15/h6-7,13H,3-5,8-12H2,1-2H3
InChIKeyBQBLLMDXQBYIIZ-UHFFFAOYSA-N
XLogP3.01
TPSA66.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-butyl-N-ethyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide?
The IUPAC name of N-butyl-N-ethyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide (CID 55478543) is N-butyl-N-ethyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-butyl-N-ethyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide?
The canonical SMILES for N-butyl-N-ethyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide is CCCCN(CC)C(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1.
What is the InChIKey of N-butyl-N-ethyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide?
The InChIKey is BQBLLMDXQBYIIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N6O/c1-3-5-10-25(4-2)16(28)13-8-11-26(12-9-13)15-7-6-14-22-23-17(18(19,20)21)27(14)24-15/h6-7,13H,3-5,8-12H2,1-2H3.
What are the key properties of N-butyl-N-ethyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide?
N-butyl-N-ethyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide has a molecular weight of 398.43 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-ethyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide is sourced from PubChem (CID 55478543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).