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

C21H22ClF3N6O2 — CID 36940222

IUPACN-[2-(3-chlorophenoxy)ethyl]-N-methyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
SMILESCN(CCOc1cccc(Cl)c1)C(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1
InChIInChI=1S/C21H22ClF3N6O2/c1-29(11-12-33-16-4-2-3-15(22)13-16)19(32)14-7-9-30(10-8-14)18-6-5-17-26-27-20(21(23,24)25)31(17)28-18/h2-6,13-14H,7-12H2,1H3
InChIKeyGCEQBGZAATUAEG-UHFFFAOYSA-N
MW482.89 g/mol
LogP3.55
Rot. Bonds6

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

N-[2-(3-chlorophenoxy)ethyl]-N-methyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide (PubChem CID 36940222) has the molecular formula C21H22ClF3N6O2 and a molecular weight of 482.89 g/mol. Its IUPAC name is N-[2-(3-chlorophenoxy)ethyl]-N-methyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(3-chlorophenoxy)ethyl]-N-methyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
PubChem CID36940222
Molecular FormulaC21H22ClF3N6O2
Molecular Weight482.89 g/mol
Exact Mass482.14
IUPAC NameN-[2-(3-chlorophenoxy)ethyl]-N-methyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
SMILESCN(CCOc1cccc(Cl)c1)C(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1
InChIInChI=1S/C21H22ClF3N6O2/c1-29(11-12-33-16-4-2-3-15(22)13-16)19(32)14-7-9-30(10-8-14)18-6-5-17-26-27-20(21(23,24)25)31(17)28-18/h2-6,13-14H,7-12H2,1H3
InChIKeyGCEQBGZAATUAEG-UHFFFAOYSA-N
XLogP3.55
TPSA75.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.89
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze N-[2-(3-chlorophenoxy)ethyl]-N-methyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-(3-chlorophenoxy)propyl]-N-methyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 55897049
N-[2-(4-methoxyphenoxy)ethyl]-N-methyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 31336261
N-[2-(2-fluorophenoxy)ethyl]-N-methyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 36940819
N-methyl-N-[(2-methylphenyl)methyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 18150885
N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 55859260
N-butyl-N-ethyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 55478543
6-[4-(3-chlorophenyl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 1252245
N-[2-(3-chlorophenoxy)ethyl]-N-methylpiperidine-4-carboxamide
CID 60938135
N-(2-methylpropyl)-N-propan-2-yl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 55602186
N-(5-chloro-2-methylphenyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 42160487
N-[(3,5-dichlorophenyl)methyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 171473315
(2-propoxyphenyl) 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate
CID 24581374

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chlorophenoxy)ethyl]-N-methyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide?
The IUPAC name of N-[2-(3-chlorophenoxy)ethyl]-N-methyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide (CID 36940222) is N-[2-(3-chlorophenoxy)ethyl]-N-methyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-[2-(3-chlorophenoxy)ethyl]-N-methyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide?
The canonical SMILES for N-[2-(3-chlorophenoxy)ethyl]-N-methyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide is CN(CCOc1cccc(Cl)c1)C(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1.
What is the InChIKey of N-[2-(3-chlorophenoxy)ethyl]-N-methyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide?
The InChIKey is GCEQBGZAATUAEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF3N6O2/c1-29(11-12-33-16-4-2-3-15(22)13-16)19(32)14-7-9-30(10-8-14)18-6-5-17-26-27-20(21(23,24)25)31(17)28-18/h2-6,13-14H,7-12H2,1H3.
What are the key properties of N-[2-(3-chlorophenoxy)ethyl]-N-methyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide?
N-[2-(3-chlorophenoxy)ethyl]-N-methyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide has a molecular weight of 482.89 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chlorophenoxy)ethyl]-N-methyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide is sourced from PubChem (CID 36940222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).