(4-benzylpiperazin-1-yl)-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]methanone

C23H26F3N7O — CID 36907968

IUPAC(4-benzylpiperazin-1-yl)-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]methanone
SMILESO=C(C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H26F3N7O/c24-23(25,26)22-28-27-19-6-7-20(29-33(19)22)31-10-8-18(9-11-31)21(34)32-14-12-30(13-15-32)16-17-4-2-1-3-5-17/h1-7,18H,8-16H2
InChIKeyPBPVXEZELWEIFE-UHFFFAOYSA-N
MW473.50 g/mol
LogP2.70
Rot. Bonds4

About (4-benzylpiperazin-1-yl)-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]methanone

(4-benzylpiperazin-1-yl)-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]methanone (PubChem CID 36907968) has the molecular formula C23H26F3N7O and a molecular weight of 473.50 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]methanone.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]methanone
PubChem CID36907968
Molecular FormulaC23H26F3N7O
Molecular Weight473.50 g/mol
Exact Mass473.22
IUPAC Name(4-benzylpiperazin-1-yl)-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]methanone
SMILESO=C(C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H26F3N7O/c24-23(25,26)22-28-27-19-6-7-20(29-33(19)22)31-10-8-18(9-11-31)21(34)32-14-12-30(13-15-32)16-17-4-2-1-3-5-17/h1-7,18H,8-16H2
InChIKeyPBPVXEZELWEIFE-UHFFFAOYSA-N
XLogP2.70
TPSA69.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.50
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (4-benzylpiperazin-1-yl)-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]methanone with MolForge

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Related Compounds

N-(1-benzylpyrrolidin-3-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 24621682
(4-benzyl-1,4-diazepan-1-yl)-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]methanone
CID 30828730
6-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 17417962
N-[2-(benzylamino)-2-oxoethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 38639408
6-[4-[(4-ethylphenyl)methyl]piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 67340876
(4-benzylpiperazin-1-yl)-[1-(6-phenylpyridazin-3-yl)piperidin-4-yl]methanone
CID 30866604
1-pyrrolidin-1-yl-2-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]ethanone
CID 35919133
tert-butyl N-[4-[[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]methyl]phenyl]carbamate
CID 67339893
N-benzyl-N-(furan-2-ylmethyl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 55477874
6-[4-(furan-3-ylmethyl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 67341177
N-[(1R)-1-phenylethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 42153408
N-[(3-fluorophenyl)methyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 171473313

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]methanone?
The IUPAC name of (4-benzylpiperazin-1-yl)-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]methanone (CID 36907968) is (4-benzylpiperazin-1-yl)-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]methanone.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]methanone?
The canonical SMILES for (4-benzylpiperazin-1-yl)-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]methanone is O=C(C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (4-benzylpiperazin-1-yl)-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]methanone?
The InChIKey is PBPVXEZELWEIFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N7O/c24-23(25,26)22-28-27-19-6-7-20(29-33(19)22)31-10-8-18(9-11-31)21(34)32-14-12-30(13-15-32)16-17-4-2-1-3-5-17/h1-7,18H,8-16H2.
What are the key properties of (4-benzylpiperazin-1-yl)-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]methanone?
(4-benzylpiperazin-1-yl)-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]methanone has a molecular weight of 473.50 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]methanone is sourced from PubChem (CID 36907968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).