5-[3-[4-(5-fluoro-2-methylphenoxy)cyclohexyl]-1,2,4-oxadiazol-5-yl]pyridine-3-carboxylic acid

C21H20FN3O4 — CID 59139757

IUPAC5-[3-[4-(5-fluoro-2-methylphenoxy)cyclohexyl]-1,2,4-oxadiazol-5-yl]pyridine-3-carboxylic acid
SMILESCc1ccc(F)cc1OC1CCC(c2noc(-c3cncc(C(=O)O)c3)n2)CC1
InChIInChI=1S/C21H20FN3O4/c1-12-2-5-16(22)9-18(12)28-17-6-3-13(4-7-17)19-24-20(29-25-19)14-8-15(21(26)27)11-23-10-14/h2,5,8-11,13,17H,3-4,6-7H2,1H3,(H,26,27)
InChIKeyJRNPWYBLARQMTM-UHFFFAOYSA-N
MW397.41 g/mol
LogP4.38
Rot. Bonds5

About 5-[3-[4-(5-fluoro-2-methylphenoxy)cyclohexyl]-1,2,4-oxadiazol-5-yl]pyridine-3-carboxylic acid

5-[3-[4-(5-fluoro-2-methylphenoxy)cyclohexyl]-1,2,4-oxadiazol-5-yl]pyridine-3-carboxylic acid (PubChem CID 59139757) has the molecular formula C21H20FN3O4 and a molecular weight of 397.41 g/mol. Its IUPAC name is 5-[3-[4-(5-fluoro-2-methylphenoxy)cyclohexyl]-1,2,4-oxadiazol-5-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[3-[4-(5-fluoro-2-methylphenoxy)cyclohexyl]-1,2,4-oxadiazol-5-yl]pyridine-3-carboxylic acid
PubChem CID59139757
Molecular FormulaC21H20FN3O4
Molecular Weight397.41 g/mol
Exact Mass397.14
IUPAC Name5-[3-[4-(5-fluoro-2-methylphenoxy)cyclohexyl]-1,2,4-oxadiazol-5-yl]pyridine-3-carboxylic acid
SMILESCc1ccc(F)cc1OC1CCC(c2noc(-c3cncc(C(=O)O)c3)n2)CC1
InChIInChI=1S/C21H20FN3O4/c1-12-2-5-16(22)9-18(12)28-17-6-3-13(4-7-17)19-24-20(29-25-19)14-8-15(21(26)27)11-23-10-14/h2,5,8-11,13,17H,3-4,6-7H2,1H3,(H,26,27)
InChIKeyJRNPWYBLARQMTM-UHFFFAOYSA-N
XLogP4.38
TPSA98.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-(5-fluoro-2-methylphenoxy)cyclohexyl]-1,2,4-oxadiazol-5-yl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[3-[4-(5-fluoro-2-methylphenoxy)cyclohexyl]-1,2,4-oxadiazol-5-yl]pyridine-3-carboxylic acid (CID 59139757) is 5-[3-[4-(5-fluoro-2-methylphenoxy)cyclohexyl]-1,2,4-oxadiazol-5-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[3-[4-(5-fluoro-2-methylphenoxy)cyclohexyl]-1,2,4-oxadiazol-5-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[3-[4-(5-fluoro-2-methylphenoxy)cyclohexyl]-1,2,4-oxadiazol-5-yl]pyridine-3-carboxylic acid is Cc1ccc(F)cc1OC1CCC(c2noc(-c3cncc(C(=O)O)c3)n2)CC1.
What is the InChIKey of 5-[3-[4-(5-fluoro-2-methylphenoxy)cyclohexyl]-1,2,4-oxadiazol-5-yl]pyridine-3-carboxylic acid?
The InChIKey is JRNPWYBLARQMTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O4/c1-12-2-5-16(22)9-18(12)28-17-6-3-13(4-7-17)19-24-20(29-25-19)14-8-15(21(26)27)11-23-10-14/h2,5,8-11,13,17H,3-4,6-7H2,1H3,(H,26,27).
What are the key properties of 5-[3-[4-(5-fluoro-2-methylphenoxy)cyclohexyl]-1,2,4-oxadiazol-5-yl]pyridine-3-carboxylic acid?
5-[3-[4-(5-fluoro-2-methylphenoxy)cyclohexyl]-1,2,4-oxadiazol-5-yl]pyridine-3-carboxylic acid has a molecular weight of 397.41 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-(5-fluoro-2-methylphenoxy)cyclohexyl]-1,2,4-oxadiazol-5-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 59139757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).