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

C21H22F4N6O2 — CID 36940819

IUPACN-[2-(2-fluorophenoxy)ethyl]-N-methyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
SMILESCN(CCOc1ccccc1F)C(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1
InChIInChI=1S/C21H22F4N6O2/c1-29(12-13-33-16-5-3-2-4-15(16)22)19(32)14-8-10-30(11-9-14)18-7-6-17-26-27-20(21(23,24)25)31(17)28-18/h2-7,14H,8-13H2,1H3
InChIKeyNKOMVMUEXRQWRX-UHFFFAOYSA-N
MW466.44 g/mol
LogP3.04
Rot. Bonds6

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

N-[2-(2-fluorophenoxy)ethyl]-N-methyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide (PubChem CID 36940819) has the molecular formula C21H22F4N6O2 and a molecular weight of 466.44 g/mol. Its IUPAC name is N-[2-(2-fluorophenoxy)ethyl]-N-methyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(2-fluorophenoxy)ethyl]-N-methyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
PubChem CID36940819
Molecular FormulaC21H22F4N6O2
Molecular Weight466.44 g/mol
Exact Mass466.17
IUPAC NameN-[2-(2-fluorophenoxy)ethyl]-N-methyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
SMILESCN(CCOc1ccccc1F)C(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1
InChIInChI=1S/C21H22F4N6O2/c1-29(12-13-33-16-5-3-2-4-15(16)22)19(32)14-8-10-30(11-9-14)18-7-6-17-26-27-20(21(23,24)25)31(17)28-18/h2-7,14H,8-13H2,1H3
InChIKeyNKOMVMUEXRQWRX-UHFFFAOYSA-N
XLogP3.04
TPSA75.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.44
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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
2-(2-fluorophenoxy)ethyl 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate
CID 46676956
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
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-methyl-N-[(2-methylphenyl)methyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 18150885
(2-propoxyphenyl) 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate
CID 24581374
N-butyl-N-ethyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 55478543
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-[[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-(1,3-benzothiazol-2-yl)-N-methyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 34259968
N-[2-(diethylamino)ethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 29369092
pyridin-2-ylmethyl 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate
CID 46562350

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-fluorophenoxy)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-(2-fluorophenoxy)ethyl]-N-methyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide (CID 36940819) is N-[2-(2-fluorophenoxy)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-(2-fluorophenoxy)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-(2-fluorophenoxy)ethyl]-N-methyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide is CN(CCOc1ccccc1F)C(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1.
What is the InChIKey of N-[2-(2-fluorophenoxy)ethyl]-N-methyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide?
The InChIKey is NKOMVMUEXRQWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F4N6O2/c1-29(12-13-33-16-5-3-2-4-15(16)22)19(32)14-8-10-30(11-9-14)18-7-6-17-26-27-20(21(23,24)25)31(17)28-18/h2-7,14H,8-13H2,1H3.
What are the key properties of N-[2-(2-fluorophenoxy)ethyl]-N-methyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide?
N-[2-(2-fluorophenoxy)ethyl]-N-methyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide has a molecular weight of 466.44 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-fluorophenoxy)ethyl]-N-methyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide is sourced from PubChem (CID 36940819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).