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

C19H16F6N6O — CID 39349284

IUPAC(3R)-N-[4-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-3-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)[C@@H]1CCCN(c2ccc3nnc(C(F)(F)F)n3n2)C1
InChIInChI=1S/C19H16F6N6O/c20-18(21,22)12-3-5-13(6-4-12)26-16(32)11-2-1-9-30(10-11)15-8-7-14-27-28-17(19(23,24)25)31(14)29-15/h3-8,11H,1-2,9-10H2,(H,26,32)/t11-/m1/s1
InChIKeyAPZNPNHLMRNHEV-LLVKDONJSA-N
MW458.37 g/mol
LogP4.02
Rot. Bonds3

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

(3R)-N-[4-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-3-carboxamide (PubChem CID 39349284) has the molecular formula C19H16F6N6O and a molecular weight of 458.37 g/mol. Its IUPAC name is (3R)-N-[4-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[4-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-3-carboxamide
PubChem CID39349284
Molecular FormulaC19H16F6N6O
Molecular Weight458.37 g/mol
Exact Mass458.13
IUPAC Name(3R)-N-[4-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-3-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)[C@@H]1CCCN(c2ccc3nnc(C(F)(F)F)n3n2)C1
InChIInChI=1S/C19H16F6N6O/c20-18(21,22)12-3-5-13(6-4-12)26-16(32)11-2-1-9-30(10-11)15-8-7-14-27-28-17(19(23,24)25)31(14)29-15/h3-8,11H,1-2,9-10H2,(H,26,32)/t11-/m1/s1
InChIKeyAPZNPNHLMRNHEV-LLVKDONJSA-N
XLogP4.02
TPSA75.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.37
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-N-(3-chloro-4-fluorophenyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-3-carboxamide
CID 39339800
(3S)-N-(3-chloro-4-methoxyphenyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-3-carboxamide
CID 39313401
N-cycloheptyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-3-carboxamide
CID 42654035
1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-phenylpiperidine-3-carboxamide
CID 133488886
N-pyridin-4-yl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 17472942
N-butyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-3-carboxamide
CID 49431618
N-(3-phenylpropyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-3-carboxamide
CID 42653585
(3S)-N-(4-acetamidophenyl)-1-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide
CID 39352624
(3S)-N-(4-fluorophenyl)-1-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide
CID 39310763
N-[4-(diethylamino)phenyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 46567401
1-(4-methylphenyl)-3-[[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-3-yl]methyl]urea
CID 51134808
1-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]-N-[4-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 121103832

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[4-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-3-carboxamide?
The IUPAC name of (3R)-N-[4-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-3-carboxamide (CID 39349284) is (3R)-N-[4-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[4-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-N-[4-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-3-carboxamide is O=C(Nc1ccc(C(F)(F)F)cc1)[C@@H]1CCCN(c2ccc3nnc(C(F)(F)F)n3n2)C1.
What is the InChIKey of (3R)-N-[4-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-3-carboxamide?
The InChIKey is APZNPNHLMRNHEV-LLVKDONJSA-N. The full InChI is InChI=1S/C19H16F6N6O/c20-18(21,22)12-3-5-13(6-4-12)26-16(32)11-2-1-9-30(10-11)15-8-7-14-27-28-17(19(23,24)25)31(14)29-15/h3-8,11H,1-2,9-10H2,(H,26,32)/t11-/m1/s1.
What are the key properties of (3R)-N-[4-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-3-carboxamide?
(3R)-N-[4-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-3-carboxamide has a molecular weight of 458.37 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[4-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-3-carboxamide is sourced from PubChem (CID 39349284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).