[4-(6-pyridin-2-ylpyridazin-3-yl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone

C21H18F3N5O — CID 121058164

IUPAC[4-(6-pyridin-2-ylpyridazin-3-yl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)cc1)N1CCN(c2ccc(-c3ccccn3)nn2)CC1
InChIInChI=1S/C21H18F3N5O/c22-21(23,24)16-6-4-15(5-7-16)20(30)29-13-11-28(12-14-29)19-9-8-18(26-27-19)17-3-1-2-10-25-17/h1-10H,11-14H2
InChIKeyJTPLGXHCPABROP-UHFFFAOYSA-N
MW413.40 g/mol
LogP3.52
Rot. Bonds3

About [4-(6-pyridin-2-ylpyridazin-3-yl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone

[4-(6-pyridin-2-ylpyridazin-3-yl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 121058164) has the molecular formula C21H18F3N5O and a molecular weight of 413.40 g/mol. Its IUPAC name is [4-(6-pyridin-2-ylpyridazin-3-yl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-(6-pyridin-2-ylpyridazin-3-yl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
PubChem CID121058164
Molecular FormulaC21H18F3N5O
Molecular Weight413.40 g/mol
Exact Mass413.15
IUPAC Name[4-(6-pyridin-2-ylpyridazin-3-yl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)cc1)N1CCN(c2ccc(-c3ccccn3)nn2)CC1
InChIInChI=1S/C21H18F3N5O/c22-21(23,24)16-6-4-15(5-7-16)20(30)29-13-11-28(12-14-29)19-9-8-18(26-27-19)17-3-1-2-10-25-17/h1-10H,11-14H2
InChIKeyJTPLGXHCPABROP-UHFFFAOYSA-N
XLogP3.52
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.40
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

pyridin-4-yl-[4-(6-pyridin-2-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 121058477
(4-pyridin-2-ylpiperazin-1-yl)-[4-[4-(trifluoromethyl)phenyl]phenyl]methanone
CID 15950861
(3,4-dimethylphenyl)-[4-(6-pyridin-2-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 121058149
5-[4-(6-pyridin-2-ylpyridazin-3-yl)piperazine-1-carbonyl]-1H-pyridin-2-one
CID 121058483
[4-(trifluoromethyl)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 27809741
6-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carbonitrile
CID 133418334
(4-chloro-3-nitrophenyl)-[4-(6-pyridin-2-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 121058158
[4-[6-(pyridin-2-ylamino)pyridazin-3-yl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 56699985
3,3-dimethyl-1-[4-(6-pyridin-2-ylpyridazin-3-yl)piperazin-1-yl]butan-1-one
CID 121058143
3-methyl-1-[4-(6-pyridin-2-ylpyridazin-3-yl)piperazin-1-yl]butan-1-one
CID 25283703
(2,4-dimethyl-1,3-thiazol-5-yl)-[4-(6-pyridin-2-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 121058233
4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]benzamide
CID 30863667

Frequently Asked Questions

What is the IUPAC name of [4-(6-pyridin-2-ylpyridazin-3-yl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [4-(6-pyridin-2-ylpyridazin-3-yl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 121058164) is [4-(6-pyridin-2-ylpyridazin-3-yl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [4-(6-pyridin-2-ylpyridazin-3-yl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [4-(6-pyridin-2-ylpyridazin-3-yl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone is O=C(c1ccc(C(F)(F)F)cc1)N1CCN(c2ccc(-c3ccccn3)nn2)CC1.
What is the InChIKey of [4-(6-pyridin-2-ylpyridazin-3-yl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is JTPLGXHCPABROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5O/c22-21(23,24)16-6-4-15(5-7-16)20(30)29-13-11-28(12-14-29)19-9-8-18(26-27-19)17-3-1-2-10-25-17/h1-10H,11-14H2.
What are the key properties of [4-(6-pyridin-2-ylpyridazin-3-yl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
[4-(6-pyridin-2-ylpyridazin-3-yl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 413.40 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-pyridin-2-ylpyridazin-3-yl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 121058164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).