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

C16H21F3N6O — CID 49431618

IUPACN-butyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-3-carboxamide
SMILESCCCCNC(=O)C1CCCN(c2ccc3nnc(C(F)(F)F)n3n2)C1
InChIInChI=1S/C16H21F3N6O/c1-2-3-8-20-14(26)11-5-4-9-24(10-11)13-7-6-12-21-22-15(16(17,18)19)25(12)23-13/h6-7,11H,2-5,8-10H2,1H3,(H,20,26)
InChIKeyIZWBVSDIEMTXOC-UHFFFAOYSA-N
MW370.38 g/mol
LogP2.28
Rot. Bonds5

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

N-butyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-3-carboxamide (PubChem CID 49431618) has the molecular formula C16H21F3N6O and a molecular weight of 370.38 g/mol. Its IUPAC name is N-butyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-butyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-3-carboxamide
PubChem CID49431618
Molecular FormulaC16H21F3N6O
Molecular Weight370.38 g/mol
Exact Mass370.17
IUPAC NameN-butyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-3-carboxamide
SMILESCCCCNC(=O)C1CCCN(c2ccc3nnc(C(F)(F)F)n3n2)C1
InChIInChI=1S/C16H21F3N6O/c1-2-3-8-20-14(26)11-5-4-9-24(10-11)13-7-6-12-21-22-15(16(17,18)19)25(12)23-13/h6-7,11H,2-5,8-10H2,1H3,(H,20,26)
InChIKeyIZWBVSDIEMTXOC-UHFFFAOYSA-N
XLogP2.28
TPSA75.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3-phenylpropyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-3-carboxamide
CID 42653585
N-cycloheptyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-3-carboxamide
CID 42654035
N-[2-(diethylamino)ethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 29369092
(3R)-N-[4-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-3-carboxamide
CID 39349284
N-(2-pyrrolidin-1-ylethyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 171473326
N-tert-butyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]azetidine-3-carboxamide
CID 165434542
1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-(3-phenylpropyl)piperidine-3-carboxamide
CID 42654286
(3R)-N-(3-chloro-4-fluorophenyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-3-carboxamide
CID 39339800
[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-3-yl]methanamine
CID 106950587
(3S)-N-(3-chloro-4-methoxyphenyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-3-carboxamide
CID 39313401
N-butyl-1-[6-(3,4-dimethylphenyl)pyridazin-3-yl]piperidine-3-carboxamide
CID 53056953
1-(4-methylphenyl)-3-[[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-3-yl]methyl]urea
CID 51134808

Frequently Asked Questions

What is the IUPAC name of N-butyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-3-carboxamide?
The IUPAC name of N-butyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-3-carboxamide (CID 49431618) is N-butyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-3-carboxamide.
What is the SMILES notation for N-butyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-3-carboxamide?
The canonical SMILES for N-butyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-3-carboxamide is CCCCNC(=O)C1CCCN(c2ccc3nnc(C(F)(F)F)n3n2)C1.
What is the InChIKey of N-butyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-3-carboxamide?
The InChIKey is IZWBVSDIEMTXOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N6O/c1-2-3-8-20-14(26)11-5-4-9-24(10-11)13-7-6-12-21-22-15(16(17,18)19)25(12)23-13/h6-7,11H,2-5,8-10H2,1H3,(H,20,26).
What are the key properties of N-butyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-3-carboxamide?
N-butyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-3-carboxamide has a molecular weight of 370.38 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-3-carboxamide is sourced from PubChem (CID 49431618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).