[4-(6-aminopyridazin-3-yl)piperidin-1-yl]-[4-[4-(trifluoromethyl)phenoxy]phenyl]methanone

C23H21F3N4O2 — CID 138377580

IUPAC[4-(6-aminopyridazin-3-yl)piperidin-1-yl]-[4-[4-(trifluoromethyl)phenoxy]phenyl]methanone
SMILESNc1ccc(C2CCN(C(=O)c3ccc(Oc4ccc(C(F)(F)F)cc4)cc3)CC2)nn1
InChIInChI=1S/C23H21F3N4O2/c24-23(25,26)17-3-7-19(8-4-17)32-18-5-1-16(2-6-18)22(31)30-13-11-15(12-14-30)20-9-10-21(27)29-28-20/h1-10,15H,11-14H2,(H2,27,29)
InChIKeyRGYMFGHHIDRCBN-UHFFFAOYSA-N
MW442.44 g/mol
LogP4.89
Rot. Bonds4

About [4-(6-aminopyridazin-3-yl)piperidin-1-yl]-[4-[4-(trifluoromethyl)phenoxy]phenyl]methanone

[4-(6-aminopyridazin-3-yl)piperidin-1-yl]-[4-[4-(trifluoromethyl)phenoxy]phenyl]methanone (PubChem CID 138377580) has the molecular formula C23H21F3N4O2 and a molecular weight of 442.44 g/mol. Its IUPAC name is [4-(6-aminopyridazin-3-yl)piperidin-1-yl]-[4-[4-(trifluoromethyl)phenoxy]phenyl]methanone.

Molecular Properties

Compound Name[4-(6-aminopyridazin-3-yl)piperidin-1-yl]-[4-[4-(trifluoromethyl)phenoxy]phenyl]methanone
PubChem CID138377580
Molecular FormulaC23H21F3N4O2
Molecular Weight442.44 g/mol
Exact Mass442.16
IUPAC Name[4-(6-aminopyridazin-3-yl)piperidin-1-yl]-[4-[4-(trifluoromethyl)phenoxy]phenyl]methanone
SMILESNc1ccc(C2CCN(C(=O)c3ccc(Oc4ccc(C(F)(F)F)cc4)cc3)CC2)nn1
InChIInChI=1S/C23H21F3N4O2/c24-23(25,26)17-3-7-19(8-4-17)32-18-5-1-16(2-6-18)22(31)30-13-11-15(12-14-30)20-9-10-21(27)29-28-20/h1-10,15H,11-14H2,(H2,27,29)
InChIKeyRGYMFGHHIDRCBN-UHFFFAOYSA-N
XLogP4.89
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.44
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-oxo-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]pyridin-4-yl]-2-phenylacetamide
CID 118622466
4-methoxy-N-[3-(6-morpholin-4-ylpyridazin-3-yl)phenyl]benzamide
CID 7422449
(3-Fluorophenyl)(4-(6-(4-methoxyphenyl)pyridazin-3-yl)piperazin-1-yl)methanone
CID 25836315
(2,6-Difluorophenyl)(4-(6-(4-methoxyphenyl)pyridazin-3-yl)piperazin-1-yl)methanone
CID 25836317
(4-Methoxyphenyl)-[4-[(6-methylpyridazin-3-yl)amino]piperidin-1-yl]methanone
CID 53616528
(2-Fluoro-4-methoxyphenyl)-[4-[(6-methylpyridazin-3-yl)amino]piperidin-1-yl]methanone
CID 53617450
3-fluoro-4-methoxy-N-(1-(6-(2-methoxyphenyl)pyridazin-3-yl)piperidin-4-yl)benzamide
CID 71793960
(3-Fluoro-4-methoxyphenyl)(4-(5,6,7,8-tetrahydrocinnolin-3-yl)piperazin-1-yl)methanone
CID 91632728
1-(3-Phenyl-1H-pyrazol-5-YL)-4-[4-(trifluoromethoxy)benzoyl]piperazine
CID 91914524
[4-(6-Aminopyridazin-3-yl)piperidin-1-yl]-[4-(4-tert-butylphenoxy)phenyl]methanone
CID 177376166
N,N-diethyl-4-[6-methyl-4-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]oxybenzamide
CID 139236209
4-[6-methyl-4-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]oxy-N-propylbenzamide
CID 139236210

Frequently Asked Questions

What is the IUPAC name of [4-(6-aminopyridazin-3-yl)piperidin-1-yl]-[4-[4-(trifluoromethyl)phenoxy]phenyl]methanone?
The IUPAC name of [4-(6-aminopyridazin-3-yl)piperidin-1-yl]-[4-[4-(trifluoromethyl)phenoxy]phenyl]methanone (CID 138377580) is [4-(6-aminopyridazin-3-yl)piperidin-1-yl]-[4-[4-(trifluoromethyl)phenoxy]phenyl]methanone.
What is the SMILES notation for [4-(6-aminopyridazin-3-yl)piperidin-1-yl]-[4-[4-(trifluoromethyl)phenoxy]phenyl]methanone?
The canonical SMILES for [4-(6-aminopyridazin-3-yl)piperidin-1-yl]-[4-[4-(trifluoromethyl)phenoxy]phenyl]methanone is Nc1ccc(C2CCN(C(=O)c3ccc(Oc4ccc(C(F)(F)F)cc4)cc3)CC2)nn1.
What is the InChIKey of [4-(6-aminopyridazin-3-yl)piperidin-1-yl]-[4-[4-(trifluoromethyl)phenoxy]phenyl]methanone?
The InChIKey is RGYMFGHHIDRCBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O2/c24-23(25,26)17-3-7-19(8-4-17)32-18-5-1-16(2-6-18)22(31)30-13-11-15(12-14-30)20-9-10-21(27)29-28-20/h1-10,15H,11-14H2,(H2,27,29).
What are the key properties of [4-(6-aminopyridazin-3-yl)piperidin-1-yl]-[4-[4-(trifluoromethyl)phenoxy]phenyl]methanone?
[4-(6-aminopyridazin-3-yl)piperidin-1-yl]-[4-[4-(trifluoromethyl)phenoxy]phenyl]methanone has a molecular weight of 442.44 g/mol, XLogP of 4.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-aminopyridazin-3-yl)piperidin-1-yl]-[4-[4-(trifluoromethyl)phenoxy]phenyl]methanone is sourced from PubChem (CID 138377580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).