N-[2-(3,3-difluoropiperidin-1-yl)-5-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methanesulfonamide

C21H19F5N4O4S — CID 25256563

IUPACN-[2-(3,3-difluoropiperidin-1-yl)-5-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cc(-c2nc(-c3ccccc3OC(F)(F)F)no2)ccc1N1CCCC(F)(F)C1
InChIInChI=1S/C21H19F5N4O4S/c1-35(31,32)29-15-11-13(7-8-16(15)30-10-4-9-20(22,23)12-30)19-27-18(28-34-19)14-5-2-3-6-17(14)33-21(24,25)26/h2-3,5-8,11,29H,4,9-10,12H2,1H3
InChIKeyURBHPYOTAMOIRC-UHFFFAOYSA-N
MW518.46 g/mol
LogP4.91
Rot. Bonds6

About N-[2-(3,3-difluoropiperidin-1-yl)-5-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methanesulfonamide

N-[2-(3,3-difluoropiperidin-1-yl)-5-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methanesulfonamide (PubChem CID 25256563) has the molecular formula C21H19F5N4O4S and a molecular weight of 518.46 g/mol. Its IUPAC name is N-[2-(3,3-difluoropiperidin-1-yl)-5-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-(3,3-difluoropiperidin-1-yl)-5-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methanesulfonamide
PubChem CID25256563
Molecular FormulaC21H19F5N4O4S
Molecular Weight518.46 g/mol
Exact Mass518.10
IUPAC NameN-[2-(3,3-difluoropiperidin-1-yl)-5-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cc(-c2nc(-c3ccccc3OC(F)(F)F)no2)ccc1N1CCCC(F)(F)C1
InChIInChI=1S/C21H19F5N4O4S/c1-35(31,32)29-15-11-13(7-8-16(15)30-10-4-9-20(22,23)12-30)19-27-18(28-34-19)14-5-2-3-6-17(14)33-21(24,25)26/h2-3,5-8,11,29H,4,9-10,12H2,1H3
InChIKeyURBHPYOTAMOIRC-UHFFFAOYSA-N
XLogP4.91
TPSA97.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.46
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,3-difluoropiperidin-1-yl)-5-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[2-(3,3-difluoropiperidin-1-yl)-5-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methanesulfonamide (CID 25256563) is N-[2-(3,3-difluoropiperidin-1-yl)-5-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[2-(3,3-difluoropiperidin-1-yl)-5-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[2-(3,3-difluoropiperidin-1-yl)-5-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1cc(-c2nc(-c3ccccc3OC(F)(F)F)no2)ccc1N1CCCC(F)(F)C1.
What is the InChIKey of N-[2-(3,3-difluoropiperidin-1-yl)-5-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methanesulfonamide?
The InChIKey is URBHPYOTAMOIRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F5N4O4S/c1-35(31,32)29-15-11-13(7-8-16(15)30-10-4-9-20(22,23)12-30)19-27-18(28-34-19)14-5-2-3-6-17(14)33-21(24,25)26/h2-3,5-8,11,29H,4,9-10,12H2,1H3.
What are the key properties of N-[2-(3,3-difluoropiperidin-1-yl)-5-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methanesulfonamide?
N-[2-(3,3-difluoropiperidin-1-yl)-5-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methanesulfonamide has a molecular weight of 518.46 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,3-difluoropiperidin-1-yl)-5-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 25256563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).