2-[(3R)-1-[4-methyl-3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]-1,3-thiazole

C16H17F3N2O2S2 — CID 99134686

IUPAC2-[(3R)-1-[4-methyl-3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]-1,3-thiazole
SMILESCc1ccc(S(=O)(=O)N2CCC[C@@H](c3nccs3)C2)cc1C(F)(F)F
InChIInChI=1S/C16H17F3N2O2S2/c1-11-4-5-13(9-14(11)16(17,18)19)25(22,23)21-7-2-3-12(10-21)15-20-6-8-24-15/h4-6,8-9,12H,2-3,7,10H2,1H3/t12-/m1/s1
InChIKeyXASXIFPYOJPGKD-GFCCVEGCSA-N
MW390.45 g/mol
LogP4.04
Rot. Bonds3

About 2-[(3R)-1-[4-methyl-3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]-1,3-thiazole

2-[(3R)-1-[4-methyl-3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]-1,3-thiazole (PubChem CID 99134686) has the molecular formula C16H17F3N2O2S2 and a molecular weight of 390.45 g/mol. Its IUPAC name is 2-[(3R)-1-[4-methyl-3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]-1,3-thiazole.

Molecular Properties

Compound Name2-[(3R)-1-[4-methyl-3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]-1,3-thiazole
PubChem CID99134686
Molecular FormulaC16H17F3N2O2S2
Molecular Weight390.45 g/mol
Exact Mass390.07
IUPAC Name2-[(3R)-1-[4-methyl-3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]-1,3-thiazole
SMILESCc1ccc(S(=O)(=O)N2CCC[C@@H](c3nccs3)C2)cc1C(F)(F)F
InChIInChI=1S/C16H17F3N2O2S2/c1-11-4-5-13(9-14(11)16(17,18)19)25(22,23)21-7-2-3-12(10-21)15-20-6-8-24-15/h4-6,8-9,12H,2-3,7,10H2,1H3/t12-/m1/s1
InChIKeyXASXIFPYOJPGKD-GFCCVEGCSA-N
XLogP4.04
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-[4-methyl-3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]-1,3-thiazole?
The IUPAC name of 2-[(3R)-1-[4-methyl-3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]-1,3-thiazole (CID 99134686) is 2-[(3R)-1-[4-methyl-3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]-1,3-thiazole.
What is the SMILES notation for 2-[(3R)-1-[4-methyl-3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]-1,3-thiazole?
The canonical SMILES for 2-[(3R)-1-[4-methyl-3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]-1,3-thiazole is Cc1ccc(S(=O)(=O)N2CCC[C@@H](c3nccs3)C2)cc1C(F)(F)F.
What is the InChIKey of 2-[(3R)-1-[4-methyl-3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]-1,3-thiazole?
The InChIKey is XASXIFPYOJPGKD-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H17F3N2O2S2/c1-11-4-5-13(9-14(11)16(17,18)19)25(22,23)21-7-2-3-12(10-21)15-20-6-8-24-15/h4-6,8-9,12H,2-3,7,10H2,1H3/t12-/m1/s1.
What are the key properties of 2-[(3R)-1-[4-methyl-3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]-1,3-thiazole?
2-[(3R)-1-[4-methyl-3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]-1,3-thiazole has a molecular weight of 390.45 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-[4-methyl-3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]-1,3-thiazole is sourced from PubChem (CID 99134686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).