3-[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidin-5-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole

C21H17F3N6O3S — CID 71556647

IUPAC3-[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidin-5-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole
SMILESO=S(=O)(c1ccc2ccccc2c1)N1CCN(c2ncc(-c3noc(C(F)(F)F)n3)cn2)CC1
InChIInChI=1S/C21H17F3N6O3S/c22-21(23,24)19-27-18(28-33-19)16-12-25-20(26-13-16)29-7-9-30(10-8-29)34(31,32)17-6-5-14-3-1-2-4-15(14)11-17/h1-6,11-13H,7-10H2
InChIKeyAIZHUWGHAUOWTO-UHFFFAOYSA-N
MW490.47 g/mol
LogP3.21
Rot. Bonds4

About 3-[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidin-5-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole

3-[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidin-5-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole (PubChem CID 71556647) has the molecular formula C21H17F3N6O3S and a molecular weight of 490.47 g/mol. Its IUPAC name is 3-[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidin-5-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidin-5-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole
PubChem CID71556647
Molecular FormulaC21H17F3N6O3S
Molecular Weight490.47 g/mol
Exact Mass490.10
IUPAC Name3-[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidin-5-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole
SMILESO=S(=O)(c1ccc2ccccc2c1)N1CCN(c2ncc(-c3noc(C(F)(F)F)n3)cn2)CC1
InChIInChI=1S/C21H17F3N6O3S/c22-21(23,24)19-27-18(28-33-19)16-12-25-20(26-13-16)29-7-9-30(10-8-29)34(31,32)17-6-5-14-3-1-2-4-15(14)11-17/h1-6,11-13H,7-10H2
InChIKeyAIZHUWGHAUOWTO-UHFFFAOYSA-N
XLogP3.21
TPSA105.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.47
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2,2,2-trifluoro-1-[6-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-3-pyridinyl]ethanol
CID 69411310
1-[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidin-5-yl]-2-(oxan-2-yloxy)ethanone
CID 158186855
1-methyl-4-naphthalen-2-ylsulfonylpiperazine
CID 872090
2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrazine
CID 18144515
N-hydroxy-4-(hydroxyamino)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidine-5-carboxamide
CID 58845086
4-(4-methylpiperazin-1-yl)-6-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidine
CID 122343389
4-methoxy-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidine
CID 17413776
4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-piperidin-1-ylpyrimidine
CID 122344045
3-[4-[1-(benzenesulfonyl)azetidin-3-yl]oxyphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 146461714
5-(trifluoromethyl)-3-[6-[(3R)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxy-3-pyridinyl]-1,2,4-oxadiazole
CID 146461708
1-naphthalen-2-ylsulfonylpyrrolidine
CID 819722
2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-1,3-thiazole
CID 17451097

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidin-5-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidin-5-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole (CID 71556647) is 3-[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidin-5-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidin-5-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidin-5-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole is O=S(=O)(c1ccc2ccccc2c1)N1CCN(c2ncc(-c3noc(C(F)(F)F)n3)cn2)CC1.
What is the InChIKey of 3-[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidin-5-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The InChIKey is AIZHUWGHAUOWTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N6O3S/c22-21(23,24)19-27-18(28-33-19)16-12-25-20(26-13-16)29-7-9-30(10-8-29)34(31,32)17-6-5-14-3-1-2-4-15(14)11-17/h1-6,11-13H,7-10H2.
What are the key properties of 3-[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidin-5-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
3-[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidin-5-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole has a molecular weight of 490.47 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidin-5-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 71556647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).