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

C21H17F3N6O3 — CID 52688740

IUPACN-(2-oxochromen-6-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
SMILESO=C(Nc1ccc2oc(=O)ccc2c1)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1
InChIInChI=1S/C21H17F3N6O3/c22-21(23,24)20-27-26-16-4-5-17(28-30(16)20)29-9-7-12(8-10-29)19(32)25-14-2-3-15-13(11-14)1-6-18(31)33-15/h1-6,11-12H,7-10H2,(H,25,32)
InChIKeyRDCSJJIOFDTFGI-UHFFFAOYSA-N
MW458.40 g/mol
LogP3.10
Rot. Bonds3

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

N-(2-oxochromen-6-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide (PubChem CID 52688740) has the molecular formula C21H17F3N6O3 and a molecular weight of 458.40 g/mol. Its IUPAC name is N-(2-oxochromen-6-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(2-oxochromen-6-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
PubChem CID52688740
Molecular FormulaC21H17F3N6O3
Molecular Weight458.40 g/mol
Exact Mass458.13
IUPAC NameN-(2-oxochromen-6-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
SMILESO=C(Nc1ccc2oc(=O)ccc2c1)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1
InChIInChI=1S/C21H17F3N6O3/c22-21(23,24)20-27-26-16-4-5-17(28-30(16)20)29-9-7-12(8-10-29)19(32)25-14-2-3-15-13(11-14)1-6-18(31)33-15/h1-6,11-12H,7-10H2,(H,25,32)
InChIKeyRDCSJJIOFDTFGI-UHFFFAOYSA-N
XLogP3.10
TPSA105.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.40
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-pyridin-4-yl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 17472942
N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 26017747
N-[4-(diethylamino)phenyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 46567401
N-(5-methyl-1,2-oxazol-3-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 17492321
N-(2-tert-butyl-5-methylpyrazol-3-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 55726371
N-(2,4-dimethylphenyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 41356585
N-propan-2-yl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 17451047
N-(2-oxochromen-6-yl)-1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxamide
CID 52688722
N-(5-chloro-2-methylphenyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 42160487
(3R)-N-[4-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-3-carboxamide
CID 39349284
(3R)-N-(3-chloro-4-fluorophenyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-3-carboxamide
CID 39339800
N-(2-pyrrolidin-1-ylethyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 171473326

Frequently Asked Questions

What is the IUPAC name of N-(2-oxochromen-6-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide?
The IUPAC name of N-(2-oxochromen-6-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide (CID 52688740) is N-(2-oxochromen-6-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-(2-oxochromen-6-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide?
The canonical SMILES for N-(2-oxochromen-6-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide is O=C(Nc1ccc2oc(=O)ccc2c1)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1.
What is the InChIKey of N-(2-oxochromen-6-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide?
The InChIKey is RDCSJJIOFDTFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N6O3/c22-21(23,24)20-27-26-16-4-5-17(28-30(16)20)29-9-7-12(8-10-29)19(32)25-14-2-3-15-13(11-14)1-6-18(31)33-15/h1-6,11-12H,7-10H2,(H,25,32).
What are the key properties of N-(2-oxochromen-6-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide?
N-(2-oxochromen-6-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide has a molecular weight of 458.40 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-oxochromen-6-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide is sourced from PubChem (CID 52688740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).