5-[4-[1-(3-methylsulfonylphenoxy)ethyl]piperidin-1-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole

C17H20F3N3O4S — CID 175219541

IUPAC5-[4-[1-(3-methylsulfonylphenoxy)ethyl]piperidin-1-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole
SMILESCC(Oc1cccc(S(C)(=O)=O)c1)C1CCN(c2nc(C(F)(F)F)no2)CC1
InChIInChI=1S/C17H20F3N3O4S/c1-11(26-13-4-3-5-14(10-13)28(2,24)25)12-6-8-23(9-7-12)16-21-15(22-27-16)17(18,19)20/h3-5,10-12H,6-9H2,1-2H3
InChIKeyMMQREMCRAKTNAH-UHFFFAOYSA-N
MW419.43 g/mol
LogP3.18
Rot. Bonds5

About 5-[4-[1-(3-methylsulfonylphenoxy)ethyl]piperidin-1-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole

5-[4-[1-(3-methylsulfonylphenoxy)ethyl]piperidin-1-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole (PubChem CID 175219541) has the molecular formula C17H20F3N3O4S and a molecular weight of 419.43 g/mol. Its IUPAC name is 5-[4-[1-(3-methylsulfonylphenoxy)ethyl]piperidin-1-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[4-[1-(3-methylsulfonylphenoxy)ethyl]piperidin-1-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole
PubChem CID175219541
Molecular FormulaC17H20F3N3O4S
Molecular Weight419.43 g/mol
Exact Mass419.11
IUPAC Name5-[4-[1-(3-methylsulfonylphenoxy)ethyl]piperidin-1-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole
SMILESCC(Oc1cccc(S(C)(=O)=O)c1)C1CCN(c2nc(C(F)(F)F)no2)CC1
InChIInChI=1S/C17H20F3N3O4S/c1-11(26-13-4-3-5-14(10-13)28(2,24)25)12-6-8-23(9-7-12)16-21-15(22-27-16)17(18,19)20/h3-5,10-12H,6-9H2,1-2H3
InChIKeyMMQREMCRAKTNAH-UHFFFAOYSA-N
XLogP3.18
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[1-(3-methylsulfonylphenoxy)ethyl]piperidin-1-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[4-[1-(3-methylsulfonylphenoxy)ethyl]piperidin-1-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole (CID 175219541) is 5-[4-[1-(3-methylsulfonylphenoxy)ethyl]piperidin-1-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[4-[1-(3-methylsulfonylphenoxy)ethyl]piperidin-1-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[4-[1-(3-methylsulfonylphenoxy)ethyl]piperidin-1-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole is CC(Oc1cccc(S(C)(=O)=O)c1)C1CCN(c2nc(C(F)(F)F)no2)CC1.
What is the InChIKey of 5-[4-[1-(3-methylsulfonylphenoxy)ethyl]piperidin-1-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole?
The InChIKey is MMQREMCRAKTNAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3O4S/c1-11(26-13-4-3-5-14(10-13)28(2,24)25)12-6-8-23(9-7-12)16-21-15(22-27-16)17(18,19)20/h3-5,10-12H,6-9H2,1-2H3.
What are the key properties of 5-[4-[1-(3-methylsulfonylphenoxy)ethyl]piperidin-1-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole?
5-[4-[1-(3-methylsulfonylphenoxy)ethyl]piperidin-1-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole has a molecular weight of 419.43 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[1-(3-methylsulfonylphenoxy)ethyl]piperidin-1-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 175219541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).