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

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

N-[3-(3-chlorophenoxy)propyl]-N-methyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide (PubChem CID 55897049) has the molecular formula C22H24ClF3N6O2 and a molecular weight of 496.92 g/mol. Its IUPAC name is N-[3-(3-chlorophenoxy)propyl]-N-methyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name	N-[3-(3-chlorophenoxy)propyl]-N-methyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
PubChem CID	55897049
Molecular Formula	C22H24ClF3N6O2
Molecular Weight	496.92 g/mol
Exact Mass	496.16
IUPAC Name	N-[3-(3-chlorophenoxy)propyl]-N-methyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
SMILES	CN(CCCOc1cccc(Cl)c1)C(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1
InChI	InChI=1S/C22H24ClF3N6O2/c1-30(10-3-13-34-17-5-2-4-16(23)14-17)20(33)15-8-11-31(12-9-15)19-7-6-18-27-28-21(22(24,25)26)32(18)29-19/h2,4-7,14-15H,3,8-13H2,1H3
InChIKey	WRCPPMXKOQPTJW-UHFFFAOYSA-N
XLogP	3.94
TPSA	75.86 Å²
H-Bond Donors
H-Bond Acceptors	7
Rotatable Bonds	7
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.92
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-chlorophenoxy)propyl]-N-methyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide?

The IUPAC name of 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) is N-[3-(3-chlorophenoxy)propyl]-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-[3-(3-chlorophenoxy)propyl]-N-methyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide?

The canonical SMILES for N-[3-(3-chlorophenoxy)propyl]-N-methyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide is CN(CCCOc1cccc(Cl)c1)C(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1.

What is the InChIKey of N-[3-(3-chlorophenoxy)propyl]-N-methyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide?

The InChIKey is WRCPPMXKOQPTJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClF3N6O2/c1-30(10-3-13-34-17-5-2-4-16(23)14-17)20(33)15-8-11-31(12-9-15)19-7-6-18-27-28-21(22(24,25)26)32(18)29-19/h2,4-7,14-15H,3,8-13H2,1H3.

What are the key properties of N-[3-(3-chlorophenoxy)propyl]-N-methyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide?

N-[3-(3-chlorophenoxy)propyl]-N-methyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide has a molecular weight of 496.92 g/mol, XLogP of 3.94, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3-chlorophenoxy)propyl]-N-methyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide is sourced from PubChem (CID 55897049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).