6-methyl-4-[1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonylpiperidin-4-yl]oxypyran-2-one

C24H22F3NO5S — CID 121155790

IUPAC6-methyl-4-[1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonylpiperidin-4-yl]oxypyran-2-one
SMILESCc1cc(OC2CCN(S(=O)(=O)c3ccc(-c4cccc(C(F)(F)F)c4)cc3)CC2)cc(=O)o1
InChIInChI=1S/C24H22F3NO5S/c1-16-13-21(15-23(29)32-16)33-20-9-11-28(12-10-20)34(30,31)22-7-5-17(6-8-22)18-3-2-4-19(14-18)24(25,26)27/h2-8,13-15,20H,9-12H2,1H3
InChIKeyKLXFCBKOPWBOGY-UHFFFAOYSA-N
MW493.50 g/mol
LogP4.87
Rot. Bonds5

About 6-methyl-4-[1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonylpiperidin-4-yl]oxypyran-2-one

6-methyl-4-[1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonylpiperidin-4-yl]oxypyran-2-one (PubChem CID 121155790) has the molecular formula C24H22F3NO5S and a molecular weight of 493.50 g/mol. Its IUPAC name is 6-methyl-4-[1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonylpiperidin-4-yl]oxypyran-2-one.

Molecular Properties

Compound Name6-methyl-4-[1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonylpiperidin-4-yl]oxypyran-2-one
PubChem CID121155790
Molecular FormulaC24H22F3NO5S
Molecular Weight493.50 g/mol
Exact Mass493.12
IUPAC Name6-methyl-4-[1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonylpiperidin-4-yl]oxypyran-2-one
SMILESCc1cc(OC2CCN(S(=O)(=O)c3ccc(-c4cccc(C(F)(F)F)c4)cc3)CC2)cc(=O)o1
InChIInChI=1S/C24H22F3NO5S/c1-16-13-21(15-23(29)32-16)33-20-9-11-28(12-10-20)34(30,31)22-7-5-17(6-8-22)18-3-2-4-19(14-18)24(25,26)27/h2-8,13-15,20H,9-12H2,1H3
InChIKeyKLXFCBKOPWBOGY-UHFFFAOYSA-N
XLogP4.87
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.50
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-[1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonylpiperidin-4-yl]oxypyran-2-one?
The IUPAC name of 6-methyl-4-[1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonylpiperidin-4-yl]oxypyran-2-one (CID 121155790) is 6-methyl-4-[1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonylpiperidin-4-yl]oxypyran-2-one.
What is the SMILES notation for 6-methyl-4-[1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonylpiperidin-4-yl]oxypyran-2-one?
The canonical SMILES for 6-methyl-4-[1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonylpiperidin-4-yl]oxypyran-2-one is Cc1cc(OC2CCN(S(=O)(=O)c3ccc(-c4cccc(C(F)(F)F)c4)cc3)CC2)cc(=O)o1.
What is the InChIKey of 6-methyl-4-[1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonylpiperidin-4-yl]oxypyran-2-one?
The InChIKey is KLXFCBKOPWBOGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3NO5S/c1-16-13-21(15-23(29)32-16)33-20-9-11-28(12-10-20)34(30,31)22-7-5-17(6-8-22)18-3-2-4-19(14-18)24(25,26)27/h2-8,13-15,20H,9-12H2,1H3.
What are the key properties of 6-methyl-4-[1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonylpiperidin-4-yl]oxypyran-2-one?
6-methyl-4-[1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonylpiperidin-4-yl]oxypyran-2-one has a molecular weight of 493.50 g/mol, XLogP of 4.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-[1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonylpiperidin-4-yl]oxypyran-2-one is sourced from PubChem (CID 121155790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).