N-(3,5-dimethoxyphenyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-3-amine

C19H21F3N6O2 — CID 133362377

IUPACN-(3,5-dimethoxyphenyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-3-amine
SMILESCOc1cc(NC2CCCN(c3ccc4nnc(C(F)(F)F)n4n3)C2)cc(OC)c1
InChIInChI=1S/C19H21F3N6O2/c1-29-14-8-13(9-15(10-14)30-2)23-12-4-3-7-27(11-12)17-6-5-16-24-25-18(19(20,21)22)28(16)26-17/h5-6,8-10,12,23H,3-4,7,11H2,1-2H3
InChIKeyXGHWEPKLNFOJLK-UHFFFAOYSA-N
MW422.41 g/mol
LogP3.24
Rot. Bonds5

About N-(3,5-dimethoxyphenyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-3-amine

N-(3,5-dimethoxyphenyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-3-amine (PubChem CID 133362377) has the molecular formula C19H21F3N6O2 and a molecular weight of 422.41 g/mol. Its IUPAC name is N-(3,5-dimethoxyphenyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-3-amine.

Molecular Properties

Compound NameN-(3,5-dimethoxyphenyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-3-amine
PubChem CID133362377
Molecular FormulaC19H21F3N6O2
Molecular Weight422.41 g/mol
Exact Mass422.17
IUPAC NameN-(3,5-dimethoxyphenyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-3-amine
SMILESCOc1cc(NC2CCCN(c3ccc4nnc(C(F)(F)F)n4n3)C2)cc(OC)c1
InChIInChI=1S/C19H21F3N6O2/c1-29-14-8-13(9-15(10-14)30-2)23-12-4-3-7-27(11-12)17-6-5-16-24-25-18(19(20,21)22)28(16)26-17/h5-6,8-10,12,23H,3-4,7,11H2,1-2H3
InChIKeyXGHWEPKLNFOJLK-UHFFFAOYSA-N
XLogP3.24
TPSA76.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.41
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(3,5-dimethoxyphenyl)-1-[6-methyl-4-(trifluoromethyl)pyridazin-3-yl]piperidin-3-amine
CID 166218977
6-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 146074588
[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-3-yl]methanamine
CID 106950587
(3R)-N-(4-methoxyphenyl)-1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-3-amine
CID 95724010
N-cycloheptyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-3-carboxamide
CID 42654035
(3S)-N-(3-chloro-4-methoxyphenyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-3-carboxamide
CID 39313401
1-(4-methylphenyl)-3-[[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-3-yl]methyl]urea
CID 51134808
N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-N-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133356559
2-[3-(3,5-dimethoxyanilino)piperidin-1-yl]-N,N-dimethyl-6-(trifluoromethyl)pyrimidin-4-amine
CID 133362299
N-butyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-3-carboxamide
CID 49431618
(3R)-N-[4-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-3-carboxamide
CID 39349284
6-(3-ethylazetidin-1-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 59149788

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethoxyphenyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-3-amine?
The IUPAC name of N-(3,5-dimethoxyphenyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-3-amine (CID 133362377) is N-(3,5-dimethoxyphenyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-3-amine.
What is the SMILES notation for N-(3,5-dimethoxyphenyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-3-amine?
The canonical SMILES for N-(3,5-dimethoxyphenyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-3-amine is COc1cc(NC2CCCN(c3ccc4nnc(C(F)(F)F)n4n3)C2)cc(OC)c1.
What is the InChIKey of N-(3,5-dimethoxyphenyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-3-amine?
The InChIKey is XGHWEPKLNFOJLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N6O2/c1-29-14-8-13(9-15(10-14)30-2)23-12-4-3-7-27(11-12)17-6-5-16-24-25-18(19(20,21)22)28(16)26-17/h5-6,8-10,12,23H,3-4,7,11H2,1-2H3.
What are the key properties of N-(3,5-dimethoxyphenyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-3-amine?
N-(3,5-dimethoxyphenyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-3-amine has a molecular weight of 422.41 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethoxyphenyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-3-amine is sourced from PubChem (CID 133362377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).