3-(1-methylpiperidin-4-yl)-5-[4-(trifluoromethyl)phenyl]sulfonyl-2H-indazole

C20H20F3N3O2S — CID 24763355

IUPAC3-(1-methylpiperidin-4-yl)-5-[4-(trifluoromethyl)phenyl]sulfonyl-2H-indazole
SMILESCN1CCC(c2[nH]nc3ccc(S(=O)(=O)c4ccc(C(F)(F)F)cc4)cc23)CC1
InChIInChI=1S/C20H20F3N3O2S/c1-26-10-8-13(9-11-26)19-17-12-16(6-7-18(17)24-25-19)29(27,28)15-4-2-14(3-5-15)20(21,22)23/h2-7,12-13H,8-11H2,1H3,(H,24,25)
InChIKeyWGKBZBJVYXQAGY-UHFFFAOYSA-N
MW423.46 g/mol
LogP4.22
Rot. Bonds3

About 3-(1-methylpiperidin-4-yl)-5-[4-(trifluoromethyl)phenyl]sulfonyl-2H-indazole

3-(1-methylpiperidin-4-yl)-5-[4-(trifluoromethyl)phenyl]sulfonyl-2H-indazole (PubChem CID 24763355) has the molecular formula C20H20F3N3O2S and a molecular weight of 423.46 g/mol. Its IUPAC name is 3-(1-methylpiperidin-4-yl)-5-[4-(trifluoromethyl)phenyl]sulfonyl-2H-indazole.

Molecular Properties

Compound Name3-(1-methylpiperidin-4-yl)-5-[4-(trifluoromethyl)phenyl]sulfonyl-2H-indazole
PubChem CID24763355
Molecular FormulaC20H20F3N3O2S
Molecular Weight423.46 g/mol
Exact Mass423.12
IUPAC Name3-(1-methylpiperidin-4-yl)-5-[4-(trifluoromethyl)phenyl]sulfonyl-2H-indazole
SMILESCN1CCC(c2[nH]nc3ccc(S(=O)(=O)c4ccc(C(F)(F)F)cc4)cc23)CC1
InChIInChI=1S/C20H20F3N3O2S/c1-26-10-8-13(9-11-26)19-17-12-16(6-7-18(17)24-25-19)29(27,28)15-4-2-14(3-5-15)20(21,22)23/h2-7,12-13H,8-11H2,1H3,(H,24,25)
InChIKeyWGKBZBJVYXQAGY-UHFFFAOYSA-N
XLogP4.22
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.46
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpiperidin-4-yl)-5-[4-(trifluoromethyl)phenyl]sulfonyl-2H-indazole?
The IUPAC name of 3-(1-methylpiperidin-4-yl)-5-[4-(trifluoromethyl)phenyl]sulfonyl-2H-indazole (CID 24763355) is 3-(1-methylpiperidin-4-yl)-5-[4-(trifluoromethyl)phenyl]sulfonyl-2H-indazole.
What is the SMILES notation for 3-(1-methylpiperidin-4-yl)-5-[4-(trifluoromethyl)phenyl]sulfonyl-2H-indazole?
The canonical SMILES for 3-(1-methylpiperidin-4-yl)-5-[4-(trifluoromethyl)phenyl]sulfonyl-2H-indazole is CN1CCC(c2[nH]nc3ccc(S(=O)(=O)c4ccc(C(F)(F)F)cc4)cc23)CC1.
What is the InChIKey of 3-(1-methylpiperidin-4-yl)-5-[4-(trifluoromethyl)phenyl]sulfonyl-2H-indazole?
The InChIKey is WGKBZBJVYXQAGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O2S/c1-26-10-8-13(9-11-26)19-17-12-16(6-7-18(17)24-25-19)29(27,28)15-4-2-14(3-5-15)20(21,22)23/h2-7,12-13H,8-11H2,1H3,(H,24,25).
What are the key properties of 3-(1-methylpiperidin-4-yl)-5-[4-(trifluoromethyl)phenyl]sulfonyl-2H-indazole?
3-(1-methylpiperidin-4-yl)-5-[4-(trifluoromethyl)phenyl]sulfonyl-2H-indazole has a molecular weight of 423.46 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpiperidin-4-yl)-5-[4-(trifluoromethyl)phenyl]sulfonyl-2H-indazole is sourced from PubChem (CID 24763355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).