ODIHBLDMMOHWPW-UHFFFAOYSA-N

C22H24F2N4O6S2 — CID 25256477

IUPACN-[2-(3,3-difluoropiperidin-1-yl)-5-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-N-methylsulfonylmethanesulfonamide
SMILESCOc1ccccc1-c1noc(-c2ccc(N3CCCC(F)(F)C3)c(N(S(C)(=O)=O)S(C)(=O)=O)c2)n1
InChIInChI=1S/C22H24F2N4O6S2/c1-33-19-8-5-4-7-16(19)20-25-21(34-26-20)15-9-10-17(27-12-6-11-22(23,24)14-27)18(13-15)28(35(2,29)30)36(3,31)32/h4-5,7-10,13H,6,11-12,14H2,1-3H3
InChIKeyODIHBLDMMOHWPW-UHFFFAOYSA-N
MW542.59 g/mol
LogP3.37
Rot. Bonds7

About ODIHBLDMMOHWPW-UHFFFAOYSA-N

ODIHBLDMMOHWPW-UHFFFAOYSA-N (PubChem CID 25256477) has the molecular formula C22H24F2N4O6S2 and a molecular weight of 542.59 g/mol. Its IUPAC name is N-[2-(3,3-difluoropiperidin-1-yl)-5-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-N-methylsulfonylmethanesulfonamide.

Molecular Properties

Compound NameODIHBLDMMOHWPW-UHFFFAOYSA-N
PubChem CID25256477
Molecular FormulaC22H24F2N4O6S2
Molecular Weight542.59 g/mol
Exact Mass542.11
IUPAC NameN-[2-(3,3-difluoropiperidin-1-yl)-5-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-N-methylsulfonylmethanesulfonamide
SMILESCOc1ccccc1-c1noc(-c2ccc(N3CCCC(F)(F)C3)c(N(S(C)(=O)=O)S(C)(=O)=O)c2)n1
InChIInChI=1S/C22H24F2N4O6S2/c1-33-19-8-5-4-7-16(19)20-25-21(34-26-20)15-9-10-17(27-12-6-11-22(23,24)14-27)18(13-15)28(35(2,29)30)36(3,31)32/h4-5,7-10,13H,6,11-12,14H2,1-3H3
InChIKeyODIHBLDMMOHWPW-UHFFFAOYSA-N
XLogP3.37
TPSA122.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.59
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ODIHBLDMMOHWPW-UHFFFAOYSA-N?
The IUPAC name of ODIHBLDMMOHWPW-UHFFFAOYSA-N (CID 25256477) is N-[2-(3,3-difluoropiperidin-1-yl)-5-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-N-methylsulfonylmethanesulfonamide.
What is the SMILES notation for ODIHBLDMMOHWPW-UHFFFAOYSA-N?
The canonical SMILES for ODIHBLDMMOHWPW-UHFFFAOYSA-N is COc1ccccc1-c1noc(-c2ccc(N3CCCC(F)(F)C3)c(N(S(C)(=O)=O)S(C)(=O)=O)c2)n1.
What is the InChIKey of ODIHBLDMMOHWPW-UHFFFAOYSA-N?
The InChIKey is ODIHBLDMMOHWPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N4O6S2/c1-33-19-8-5-4-7-16(19)20-25-21(34-26-20)15-9-10-17(27-12-6-11-22(23,24)14-27)18(13-15)28(35(2,29)30)36(3,31)32/h4-5,7-10,13H,6,11-12,14H2,1-3H3.
What are the key properties of ODIHBLDMMOHWPW-UHFFFAOYSA-N?
ODIHBLDMMOHWPW-UHFFFAOYSA-N has a molecular weight of 542.59 g/mol, XLogP of 3.37, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ODIHBLDMMOHWPW-UHFFFAOYSA-N is sourced from PubChem (CID 25256477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).