3-piperidin-1-yl-6-[4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]piperazin-1-yl]pyridazine

C21H26F3N5O2S — CID 122334794

IUPAC3-piperidin-1-yl-6-[4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]piperazin-1-yl]pyridazine
SMILESO=S(=O)(Cc1ccc(C(F)(F)F)cc1)N1CCN(c2ccc(N3CCCCC3)nn2)CC1
InChIInChI=1S/C21H26F3N5O2S/c22-21(23,24)18-6-4-17(5-7-18)16-32(30,31)29-14-12-28(13-15-29)20-9-8-19(25-26-20)27-10-2-1-3-11-27/h4-9H,1-3,10-16H2
InChIKeyXUWGVRFYEQXFMZ-UHFFFAOYSA-N
MW469.53 g/mol
LogP3.14
Rot. Bonds5

About 3-piperidin-1-yl-6-[4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]piperazin-1-yl]pyridazine

3-piperidin-1-yl-6-[4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]piperazin-1-yl]pyridazine (PubChem CID 122334794) has the molecular formula C21H26F3N5O2S and a molecular weight of 469.53 g/mol. Its IUPAC name is 3-piperidin-1-yl-6-[4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]piperazin-1-yl]pyridazine.

Molecular Properties

Compound Name3-piperidin-1-yl-6-[4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]piperazin-1-yl]pyridazine
PubChem CID122334794
Molecular FormulaC21H26F3N5O2S
Molecular Weight469.53 g/mol
Exact Mass469.18
IUPAC Name3-piperidin-1-yl-6-[4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]piperazin-1-yl]pyridazine
SMILESO=S(=O)(Cc1ccc(C(F)(F)F)cc1)N1CCN(c2ccc(N3CCCCC3)nn2)CC1
InChIInChI=1S/C21H26F3N5O2S/c22-21(23,24)18-6-4-17(5-7-18)16-32(30,31)29-14-12-28(13-15-29)20-9-8-19(25-26-20)27-10-2-1-3-11-27/h4-9H,1-3,10-16H2
InChIKeyXUWGVRFYEQXFMZ-UHFFFAOYSA-N
XLogP3.14
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.53
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-pyrrolidin-1-yl-6-[4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]piperazin-1-yl]pyridazine
CID 122334505
1-[6-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]pyridazin-3-yl]azepane
CID 122335071
3-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-6-piperidin-1-ylpyridazine
CID 122334779
1-[6-[4-[(4-chlorophenyl)methylsulfonyl]piperazin-1-yl]pyridazin-3-yl]azepane
CID 122335077
4-methyl-6-piperidin-1-yl-2-[4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]piperazin-1-yl]pyrimidine
CID 122333431
2-methyl-4-(4-methylpiperazin-1-yl)-6-[4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]piperazin-1-yl]pyrimidine
CID 122341200
1-[6-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]pyridazin-3-yl]azepane
CID 122335072
4-[6-[4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]piperazin-1-yl]pyridazin-4-yl]morpholine
CID 122355503
1-[(3-fluorophenyl)methylsulfonyl]-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane
CID 56512734
3-piperidin-1-yl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyridazine
CID 165433334
6-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-N,N-dimethylpyridazin-3-amine
CID 122334199
1-[(3-fluorophenyl)methylsulfonyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 56587215

Frequently Asked Questions

What is the IUPAC name of 3-piperidin-1-yl-6-[4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]piperazin-1-yl]pyridazine?
The IUPAC name of 3-piperidin-1-yl-6-[4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]piperazin-1-yl]pyridazine (CID 122334794) is 3-piperidin-1-yl-6-[4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]piperazin-1-yl]pyridazine.
What is the SMILES notation for 3-piperidin-1-yl-6-[4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]piperazin-1-yl]pyridazine?
The canonical SMILES for 3-piperidin-1-yl-6-[4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]piperazin-1-yl]pyridazine is O=S(=O)(Cc1ccc(C(F)(F)F)cc1)N1CCN(c2ccc(N3CCCCC3)nn2)CC1.
What is the InChIKey of 3-piperidin-1-yl-6-[4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]piperazin-1-yl]pyridazine?
The InChIKey is XUWGVRFYEQXFMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N5O2S/c22-21(23,24)18-6-4-17(5-7-18)16-32(30,31)29-14-12-28(13-15-29)20-9-8-19(25-26-20)27-10-2-1-3-11-27/h4-9H,1-3,10-16H2.
What are the key properties of 3-piperidin-1-yl-6-[4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]piperazin-1-yl]pyridazine?
3-piperidin-1-yl-6-[4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]piperazin-1-yl]pyridazine has a molecular weight of 469.53 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-piperidin-1-yl-6-[4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]piperazin-1-yl]pyridazine is sourced from PubChem (CID 122334794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).