4-[4-[1-(2,2-difluoroethyl)indol-4-yl]oxypiperidin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole

C20H23F2N3O4S — CID 126952782

IUPAC4-[4-[1-(2,2-difluoroethyl)indol-4-yl]oxypiperidin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1S(=O)(=O)N1CCC(Oc2cccc3c2ccn3CC(F)F)CC1
InChIInChI=1S/C20H23F2N3O4S/c1-13-20(14(2)29-23-13)30(26,27)25-10-6-15(7-11-25)28-18-5-3-4-17-16(18)8-9-24(17)12-19(21)22/h3-5,8-9,15,19H,6-7,10-12H2,1-2H3
InChIKeyNETLQWIQRLTGHB-UHFFFAOYSA-N
MW439.48 g/mol
LogP3.74
Rot. Bonds6

About 4-[4-[1-(2,2-difluoroethyl)indol-4-yl]oxypiperidin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole

4-[4-[1-(2,2-difluoroethyl)indol-4-yl]oxypiperidin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole (PubChem CID 126952782) has the molecular formula C20H23F2N3O4S and a molecular weight of 439.48 g/mol. Its IUPAC name is 4-[4-[1-(2,2-difluoroethyl)indol-4-yl]oxypiperidin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[4-[1-(2,2-difluoroethyl)indol-4-yl]oxypiperidin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
PubChem CID126952782
Molecular FormulaC20H23F2N3O4S
Molecular Weight439.48 g/mol
Exact Mass439.14
IUPAC Name4-[4-[1-(2,2-difluoroethyl)indol-4-yl]oxypiperidin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1S(=O)(=O)N1CCC(Oc2cccc3c2ccn3CC(F)F)CC1
InChIInChI=1S/C20H23F2N3O4S/c1-13-20(14(2)29-23-13)30(26,27)25-10-6-15(7-11-25)28-18-5-3-4-17-16(18)8-9-24(17)12-19(21)22/h3-5,8-9,15,19H,6-7,10-12H2,1-2H3
InChIKeyNETLQWIQRLTGHB-UHFFFAOYSA-N
XLogP3.74
TPSA77.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(2,2-difluoroethyl)indol-4-yl]oxypiperidin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[4-[1-(2,2-difluoroethyl)indol-4-yl]oxypiperidin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole (CID 126952782) is 4-[4-[1-(2,2-difluoroethyl)indol-4-yl]oxypiperidin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[4-[1-(2,2-difluoroethyl)indol-4-yl]oxypiperidin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[4-[1-(2,2-difluoroethyl)indol-4-yl]oxypiperidin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole is Cc1noc(C)c1S(=O)(=O)N1CCC(Oc2cccc3c2ccn3CC(F)F)CC1.
What is the InChIKey of 4-[4-[1-(2,2-difluoroethyl)indol-4-yl]oxypiperidin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole?
The InChIKey is NETLQWIQRLTGHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N3O4S/c1-13-20(14(2)29-23-13)30(26,27)25-10-6-15(7-11-25)28-18-5-3-4-17-16(18)8-9-24(17)12-19(21)22/h3-5,8-9,15,19H,6-7,10-12H2,1-2H3.
What are the key properties of 4-[4-[1-(2,2-difluoroethyl)indol-4-yl]oxypiperidin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole?
4-[4-[1-(2,2-difluoroethyl)indol-4-yl]oxypiperidin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole has a molecular weight of 439.48 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(2,2-difluoroethyl)indol-4-yl]oxypiperidin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 126952782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).