N-[1-(4,5-dimethoxy-2-methylphenyl)ethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide

C23H27F3N6O3 — CID 46465623

IUPACN-[1-(4,5-dimethoxy-2-methylphenyl)ethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
SMILESCOc1cc(C)c(C(C)NC(=O)C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)cc1OC
InChIInChI=1S/C23H27F3N6O3/c1-13-11-17(34-3)18(35-4)12-16(13)14(2)27-21(33)15-7-9-31(10-8-15)20-6-5-19-28-29-22(23(24,25)26)32(19)30-20/h5-6,11-12,14-15H,7-10H2,1-4H3,(H,27,33)
InChIKeyQTLIBNJSARUWAN-UHFFFAOYSA-N
MW492.50 g/mol
LogP3.56
Rot. Bonds6

About N-[1-(4,5-dimethoxy-2-methylphenyl)ethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide

N-[1-(4,5-dimethoxy-2-methylphenyl)ethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide (PubChem CID 46465623) has the molecular formula C23H27F3N6O3 and a molecular weight of 492.50 g/mol. Its IUPAC name is N-[1-(4,5-dimethoxy-2-methylphenyl)ethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[1-(4,5-dimethoxy-2-methylphenyl)ethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
PubChem CID46465623
Molecular FormulaC23H27F3N6O3
Molecular Weight492.50 g/mol
Exact Mass492.21
IUPAC NameN-[1-(4,5-dimethoxy-2-methylphenyl)ethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
SMILESCOc1cc(C)c(C(C)NC(=O)C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)cc1OC
InChIInChI=1S/C23H27F3N6O3/c1-13-11-17(34-3)18(35-4)12-16(13)14(2)27-21(33)15-7-9-31(10-8-15)20-6-5-19-28-29-22(23(24,25)26)32(19)30-20/h5-6,11-12,14-15H,7-10H2,1-4H3,(H,27,33)
InChIKeyQTLIBNJSARUWAN-UHFFFAOYSA-N
XLogP3.56
TPSA93.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.50
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-propan-2-yl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 17451047
N-[(1R)-1-phenylethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 42153408
N-(1-pyridin-2-ylethyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 24625959
N-[1-(5-ethyl-1H-1,2,4-triazol-3-yl)ethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 154834996
N-[(1R)-1-(1-adamantyl)ethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 42160000
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-[(3-fluoro-4-methoxyphenyl)methyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 55669756
N-(2,4-dimethylphenyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 41356585
N-(5-chloro-2-methylphenyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 42160487
N-[1-(2-methoxy-5-methylphenyl)ethyl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
CID 134022970
N-[2-(diethylamino)ethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 29369092
N-[1-(furan-2-yl)propan-2-yl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 55614473

Frequently Asked Questions

What is the IUPAC name of N-[1-(4,5-dimethoxy-2-methylphenyl)ethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide?
The IUPAC name of N-[1-(4,5-dimethoxy-2-methylphenyl)ethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide (CID 46465623) is N-[1-(4,5-dimethoxy-2-methylphenyl)ethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-[1-(4,5-dimethoxy-2-methylphenyl)ethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide?
The canonical SMILES for N-[1-(4,5-dimethoxy-2-methylphenyl)ethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide is COc1cc(C)c(C(C)NC(=O)C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)cc1OC.
What is the InChIKey of N-[1-(4,5-dimethoxy-2-methylphenyl)ethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide?
The InChIKey is QTLIBNJSARUWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N6O3/c1-13-11-17(34-3)18(35-4)12-16(13)14(2)27-21(33)15-7-9-31(10-8-15)20-6-5-19-28-29-22(23(24,25)26)32(19)30-20/h5-6,11-12,14-15H,7-10H2,1-4H3,(H,27,33).
What are the key properties of N-[1-(4,5-dimethoxy-2-methylphenyl)ethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide?
N-[1-(4,5-dimethoxy-2-methylphenyl)ethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide has a molecular weight of 492.50 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4,5-dimethoxy-2-methylphenyl)ethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide is sourced from PubChem (CID 46465623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).