[4-(6-aminopyridazin-3-yl)piperazin-1-yl]-[4-[4-(trifluoromethoxy)phenoxy]phenyl]methanone

C22H20F3N5O3 — CID 139416145

IUPAC[4-(6-aminopyridazin-3-yl)piperazin-1-yl]-[4-[4-(trifluoromethoxy)phenoxy]phenyl]methanone
SMILESNc1ccc(N2CCN(C(=O)c3ccc(Oc4ccc(OC(F)(F)F)cc4)cc3)CC2)nn1
InChIInChI=1S/C22H20F3N5O3/c23-22(24,25)33-18-7-5-17(6-8-18)32-16-3-1-15(2-4-16)21(31)30-13-11-29(12-14-30)20-10-9-19(26)27-28-20/h1-10H,11-14H2,(H2,26,27)
InChIKeyVJVPHXBKVTWSPJ-UHFFFAOYSA-N
MW459.43 g/mol
LogP3.71
Rot. Bonds5

About [4-(6-aminopyridazin-3-yl)piperazin-1-yl]-[4-[4-(trifluoromethoxy)phenoxy]phenyl]methanone

[4-(6-aminopyridazin-3-yl)piperazin-1-yl]-[4-[4-(trifluoromethoxy)phenoxy]phenyl]methanone (PubChem CID 139416145) has the molecular formula C22H20F3N5O3 and a molecular weight of 459.43 g/mol. Its IUPAC name is [4-(6-aminopyridazin-3-yl)piperazin-1-yl]-[4-[4-(trifluoromethoxy)phenoxy]phenyl]methanone.

Molecular Properties

Compound Name[4-(6-aminopyridazin-3-yl)piperazin-1-yl]-[4-[4-(trifluoromethoxy)phenoxy]phenyl]methanone
PubChem CID139416145
Molecular FormulaC22H20F3N5O3
Molecular Weight459.43 g/mol
Exact Mass459.15
IUPAC Name[4-(6-aminopyridazin-3-yl)piperazin-1-yl]-[4-[4-(trifluoromethoxy)phenoxy]phenyl]methanone
SMILESNc1ccc(N2CCN(C(=O)c3ccc(Oc4ccc(OC(F)(F)F)cc4)cc3)CC2)nn1
InChIInChI=1S/C22H20F3N5O3/c23-22(24,25)33-18-7-5-17(6-8-18)32-16-3-1-15(2-4-16)21(31)30-13-11-29(12-14-30)20-10-9-19(26)27-28-20/h1-10H,11-14H2,(H2,26,27)
InChIKeyVJVPHXBKVTWSPJ-UHFFFAOYSA-N
XLogP3.71
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.43
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [4-(6-aminopyridazin-3-yl)piperazin-1-yl]-[4-[4-(trifluoromethoxy)phenoxy]phenyl]methanone with MolForge

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Related Compounds

[4-(6-aminopyridazin-3-yl)piperazin-1-yl]-[4-(4-cyclopropylphenoxy)phenyl]methanone
CID 139416326
(4-phenoxyphenyl)-[4-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperazin-1-yl]methanone
CID 121146052
[4-[6-(dimethylamino)pyridazin-3-yl]piperazin-1-yl]-(4-phenoxyphenyl)methanone
CID 122334080
1-[4-(6-aminopyridazin-3-yl)piperazin-1-yl]ethanone
CID 83536152
(4-methoxyphenyl)-[4-(6-piperidin-1-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 7292395
[4-(2-methylphenyl)piperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 40676851
[4-(6-methylpyridazin-3-yl)piperazin-1-yl]-(4-propan-2-yloxyphenyl)methanone
CID 121060568
[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 87029924
6-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carbonitrile
CID 133418334
[3-(4-fluorophenoxy)phenyl]-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 122334469
1-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 139547947
[4-(3-fluorobenzoyl)piperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 32522141

Frequently Asked Questions

What is the IUPAC name of [4-(6-aminopyridazin-3-yl)piperazin-1-yl]-[4-[4-(trifluoromethoxy)phenoxy]phenyl]methanone?
The IUPAC name of [4-(6-aminopyridazin-3-yl)piperazin-1-yl]-[4-[4-(trifluoromethoxy)phenoxy]phenyl]methanone (CID 139416145) is [4-(6-aminopyridazin-3-yl)piperazin-1-yl]-[4-[4-(trifluoromethoxy)phenoxy]phenyl]methanone.
What is the SMILES notation for [4-(6-aminopyridazin-3-yl)piperazin-1-yl]-[4-[4-(trifluoromethoxy)phenoxy]phenyl]methanone?
The canonical SMILES for [4-(6-aminopyridazin-3-yl)piperazin-1-yl]-[4-[4-(trifluoromethoxy)phenoxy]phenyl]methanone is Nc1ccc(N2CCN(C(=O)c3ccc(Oc4ccc(OC(F)(F)F)cc4)cc3)CC2)nn1.
What is the InChIKey of [4-(6-aminopyridazin-3-yl)piperazin-1-yl]-[4-[4-(trifluoromethoxy)phenoxy]phenyl]methanone?
The InChIKey is VJVPHXBKVTWSPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O3/c23-22(24,25)33-18-7-5-17(6-8-18)32-16-3-1-15(2-4-16)21(31)30-13-11-29(12-14-30)20-10-9-19(26)27-28-20/h1-10H,11-14H2,(H2,26,27).
What are the key properties of [4-(6-aminopyridazin-3-yl)piperazin-1-yl]-[4-[4-(trifluoromethoxy)phenoxy]phenyl]methanone?
[4-(6-aminopyridazin-3-yl)piperazin-1-yl]-[4-[4-(trifluoromethoxy)phenoxy]phenyl]methanone has a molecular weight of 459.43 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-aminopyridazin-3-yl)piperazin-1-yl]-[4-[4-(trifluoromethoxy)phenoxy]phenyl]methanone is sourced from PubChem (CID 139416145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).