2-fluoro-4-[[5-[3-(methanesulfonamido)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]benzoic acid

C23H25FN4O5S — CID 174613957

IUPAC2-fluoro-4-[[5-[3-(methanesulfonamido)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]benzoic acid
SMILESCC1CCCCN1c1ccc(-c2nc(Cc3ccc(C(=O)O)c(F)c3)no2)cc1NS(C)(=O)=O
InChIInChI=1S/C23H25FN4O5S/c1-14-5-3-4-10-28(14)20-9-7-16(13-19(20)27-34(2,31)32)22-25-21(26-33-22)12-15-6-8-17(23(29)30)18(24)11-15/h6-9,11,13-14,27H,3-5,10,12H2,1-2H3,(H,29,30)
InChIKeyDZTUYZBTXAMCCT-UHFFFAOYSA-N
MW488.54 g/mol
LogP3.91
Rot. Bonds7

About 2-fluoro-4-[[5-[3-(methanesulfonamido)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]benzoic acid

2-fluoro-4-[[5-[3-(methanesulfonamido)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]benzoic acid (PubChem CID 174613957) has the molecular formula C23H25FN4O5S and a molecular weight of 488.54 g/mol. Its IUPAC name is 2-fluoro-4-[[5-[3-(methanesulfonamido)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[[5-[3-(methanesulfonamido)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]benzoic acid
PubChem CID174613957
Molecular FormulaC23H25FN4O5S
Molecular Weight488.54 g/mol
Exact Mass488.15
IUPAC Name2-fluoro-4-[[5-[3-(methanesulfonamido)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]benzoic acid
SMILESCC1CCCCN1c1ccc(-c2nc(Cc3ccc(C(=O)O)c(F)c3)no2)cc1NS(C)(=O)=O
InChIInChI=1S/C23H25FN4O5S/c1-14-5-3-4-10-28(14)20-9-7-16(13-19(20)27-34(2,31)32)22-25-21(26-33-22)12-15-6-8-17(23(29)30)18(24)11-15/h6-9,11,13-14,27H,3-5,10,12H2,1-2H3,(H,29,30)
InChIKeyDZTUYZBTXAMCCT-UHFFFAOYSA-N
XLogP3.91
TPSA125.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[[5-[3-(methanesulfonamido)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]benzoic acid?
The IUPAC name of 2-fluoro-4-[[5-[3-(methanesulfonamido)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]benzoic acid (CID 174613957) is 2-fluoro-4-[[5-[3-(methanesulfonamido)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[[5-[3-(methanesulfonamido)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]benzoic acid?
The canonical SMILES for 2-fluoro-4-[[5-[3-(methanesulfonamido)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]benzoic acid is CC1CCCCN1c1ccc(-c2nc(Cc3ccc(C(=O)O)c(F)c3)no2)cc1NS(C)(=O)=O.
What is the InChIKey of 2-fluoro-4-[[5-[3-(methanesulfonamido)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]benzoic acid?
The InChIKey is DZTUYZBTXAMCCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O5S/c1-14-5-3-4-10-28(14)20-9-7-16(13-19(20)27-34(2,31)32)22-25-21(26-33-22)12-15-6-8-17(23(29)30)18(24)11-15/h6-9,11,13-14,27H,3-5,10,12H2,1-2H3,(H,29,30).
What are the key properties of 2-fluoro-4-[[5-[3-(methanesulfonamido)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]benzoic acid?
2-fluoro-4-[[5-[3-(methanesulfonamido)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]benzoic acid has a molecular weight of 488.54 g/mol, XLogP of 3.91, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[[5-[3-(methanesulfonamido)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]benzoic acid is sourced from PubChem (CID 174613957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).