3-[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-6-(2,4,5-trimethylphenyl)pyridazine

C25H24F6N4O2S — CID 121060870

IUPAC3-[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-6-(2,4,5-trimethylphenyl)pyridazine
SMILESCc1cc(C)c(-c2ccc(N3CCN(S(=O)(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)CC3)nn2)cc1C
InChIInChI=1S/C25H24F6N4O2S/c1-15-10-17(3)21(11-16(15)2)22-4-5-23(33-32-22)34-6-8-35(9-7-34)38(36,37)20-13-18(24(26,27)28)12-19(14-20)25(29,30)31/h4-5,10-14H,6-9H2,1-3H3
InChIKeyZBXXREFGQMVASB-UHFFFAOYSA-N
MW558.55 g/mol
LogP5.62
Rot. Bonds4

About 3-[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-6-(2,4,5-trimethylphenyl)pyridazine

3-[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-6-(2,4,5-trimethylphenyl)pyridazine (PubChem CID 121060870) has the molecular formula C25H24F6N4O2S and a molecular weight of 558.55 g/mol. Its IUPAC name is 3-[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-6-(2,4,5-trimethylphenyl)pyridazine.

Molecular Properties

Compound Name3-[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-6-(2,4,5-trimethylphenyl)pyridazine
PubChem CID121060870
Molecular FormulaC25H24F6N4O2S
Molecular Weight558.55 g/mol
Exact Mass558.15
IUPAC Name3-[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-6-(2,4,5-trimethylphenyl)pyridazine
SMILESCc1cc(C)c(-c2ccc(N3CCN(S(=O)(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)CC3)nn2)cc1C
InChIInChI=1S/C25H24F6N4O2S/c1-15-10-17(3)21(11-16(15)2)22-4-5-23(33-32-22)34-6-8-35(9-7-34)38(36,37)20-13-18(24(26,27)28)12-19(14-20)25(29,30)31/h4-5,10-14H,6-9H2,1-3H3
InChIKeyZBXXREFGQMVASB-UHFFFAOYSA-N
XLogP5.62
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.55
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-6-cyclopropylpyridazine
CID 122279749
1-[2-methyl-5-[4-[6-(2,4,5-trimethylphenyl)pyridazin-3-yl]piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone
CID 121060876
1-(3,4-dimethylphenyl)sulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane
CID 24506533
3-[4-(3,5-difluorophenyl)sulfonylpiperazin-1-yl]-6-methylpyridazine
CID 122341348
3-[4-(4-fluoro-3-methylphenyl)sulfonylpiperazin-1-yl]-6-phenylpyridazine
CID 42110748
1-(3,4-dimethylphenyl)sulfonyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 43008778
1-[6-[4-(2,4,5-trimethylphenyl)sulfonylpiperazin-1-yl]pyridazin-3-yl]azepane
CID 26843188
3-piperidin-1-yl-6-[4-(2,4,5-trimethylphenyl)sulfonylpiperazin-1-yl]pyridazine
CID 7287711
1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-(4-methoxyphenyl)piperazine
CID 3756188
1-(6-methyl-2-pyridinyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 3836694
1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-(2-fluorophenyl)piperazine
CID 26946811
3-phenyl-6-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyridazine
CID 42110742

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-6-(2,4,5-trimethylphenyl)pyridazine?
The IUPAC name of 3-[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-6-(2,4,5-trimethylphenyl)pyridazine (CID 121060870) is 3-[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-6-(2,4,5-trimethylphenyl)pyridazine.
What is the SMILES notation for 3-[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-6-(2,4,5-trimethylphenyl)pyridazine?
The canonical SMILES for 3-[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-6-(2,4,5-trimethylphenyl)pyridazine is Cc1cc(C)c(-c2ccc(N3CCN(S(=O)(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)CC3)nn2)cc1C.
What is the InChIKey of 3-[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-6-(2,4,5-trimethylphenyl)pyridazine?
The InChIKey is ZBXXREFGQMVASB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F6N4O2S/c1-15-10-17(3)21(11-16(15)2)22-4-5-23(33-32-22)34-6-8-35(9-7-34)38(36,37)20-13-18(24(26,27)28)12-19(14-20)25(29,30)31/h4-5,10-14H,6-9H2,1-3H3.
What are the key properties of 3-[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-6-(2,4,5-trimethylphenyl)pyridazine?
3-[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-6-(2,4,5-trimethylphenyl)pyridazine has a molecular weight of 558.55 g/mol, XLogP of 5.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-6-(2,4,5-trimethylphenyl)pyridazine is sourced from PubChem (CID 121060870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).