5-(3-fluorophenyl)-2-[3-[3-(5-hydroxy-2-pyridinyl)-1,2,4-oxadiazol-5-yl]propanoylamino]cyclohexene-1-carboxylic acid

C23H21FN4O5 — CID 135966934

IUPAC5-(3-fluorophenyl)-2-[3-[3-(5-hydroxy-2-pyridinyl)-1,2,4-oxadiazol-5-yl]propanoylamino]cyclohexene-1-carboxylic acid
SMILESO=C(CCc1nc(-c2ccc(O)cn2)no1)NC1=C(C(=O)O)CC(c2cccc(F)c2)CC1
InChIInChI=1S/C23H21FN4O5/c24-15-3-1-2-13(10-15)14-4-6-18(17(11-14)23(31)32)26-20(30)8-9-21-27-22(28-33-21)19-7-5-16(29)12-25-19/h1-3,5,7,10,12,14,29H,4,6,8-9,11H2,(H,26,30)(H,31,32)
InChIKeyBPWZRSNPRSKPQW-UHFFFAOYSA-N
MW452.44 g/mol
LogP3.33
Rot. Bonds7

About 5-(3-fluorophenyl)-2-[3-[3-(5-hydroxy-2-pyridinyl)-1,2,4-oxadiazol-5-yl]propanoylamino]cyclohexene-1-carboxylic acid

5-(3-fluorophenyl)-2-[3-[3-(5-hydroxy-2-pyridinyl)-1,2,4-oxadiazol-5-yl]propanoylamino]cyclohexene-1-carboxylic acid (PubChem CID 135966934) has the molecular formula C23H21FN4O5 and a molecular weight of 452.44 g/mol. Its IUPAC name is 5-(3-fluorophenyl)-2-[3-[3-(5-hydroxy-2-pyridinyl)-1,2,4-oxadiazol-5-yl]propanoylamino]cyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name5-(3-fluorophenyl)-2-[3-[3-(5-hydroxy-2-pyridinyl)-1,2,4-oxadiazol-5-yl]propanoylamino]cyclohexene-1-carboxylic acid
PubChem CID135966934
Molecular FormulaC23H21FN4O5
Molecular Weight452.44 g/mol
Exact Mass452.15
IUPAC Name5-(3-fluorophenyl)-2-[3-[3-(5-hydroxy-2-pyridinyl)-1,2,4-oxadiazol-5-yl]propanoylamino]cyclohexene-1-carboxylic acid
SMILESO=C(CCc1nc(-c2ccc(O)cn2)no1)NC1=C(C(=O)O)CC(c2cccc(F)c2)CC1
InChIInChI=1S/C23H21FN4O5/c24-15-3-1-2-13(10-15)14-4-6-18(17(11-14)23(31)32)26-20(30)8-9-21-27-22(28-33-21)19-7-5-16(29)12-25-19/h1-3,5,7,10,12,14,29H,4,6,8-9,11H2,(H,26,30)(H,31,32)
InChIKeyBPWZRSNPRSKPQW-UHFFFAOYSA-N
XLogP3.33
TPSA138.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.44
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(3-fluorophenyl)-2-[3-[3-(5-hydroxy-2-pyridinyl)-1,2,4-oxadiazol-5-yl]propanoylamino]cyclohexene-1-carboxylic acid?
The IUPAC name of 5-(3-fluorophenyl)-2-[3-[3-(5-hydroxy-2-pyridinyl)-1,2,4-oxadiazol-5-yl]propanoylamino]cyclohexene-1-carboxylic acid (CID 135966934) is 5-(3-fluorophenyl)-2-[3-[3-(5-hydroxy-2-pyridinyl)-1,2,4-oxadiazol-5-yl]propanoylamino]cyclohexene-1-carboxylic acid.
What is the SMILES notation for 5-(3-fluorophenyl)-2-[3-[3-(5-hydroxy-2-pyridinyl)-1,2,4-oxadiazol-5-yl]propanoylamino]cyclohexene-1-carboxylic acid?
The canonical SMILES for 5-(3-fluorophenyl)-2-[3-[3-(5-hydroxy-2-pyridinyl)-1,2,4-oxadiazol-5-yl]propanoylamino]cyclohexene-1-carboxylic acid is O=C(CCc1nc(-c2ccc(O)cn2)no1)NC1=C(C(=O)O)CC(c2cccc(F)c2)CC1.
What is the InChIKey of 5-(3-fluorophenyl)-2-[3-[3-(5-hydroxy-2-pyridinyl)-1,2,4-oxadiazol-5-yl]propanoylamino]cyclohexene-1-carboxylic acid?
The InChIKey is BPWZRSNPRSKPQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O5/c24-15-3-1-2-13(10-15)14-4-6-18(17(11-14)23(31)32)26-20(30)8-9-21-27-22(28-33-21)19-7-5-16(29)12-25-19/h1-3,5,7,10,12,14,29H,4,6,8-9,11H2,(H,26,30)(H,31,32).
What are the key properties of 5-(3-fluorophenyl)-2-[3-[3-(5-hydroxy-2-pyridinyl)-1,2,4-oxadiazol-5-yl]propanoylamino]cyclohexene-1-carboxylic acid?
5-(3-fluorophenyl)-2-[3-[3-(5-hydroxy-2-pyridinyl)-1,2,4-oxadiazol-5-yl]propanoylamino]cyclohexene-1-carboxylic acid has a molecular weight of 452.44 g/mol, XLogP of 3.33, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluorophenyl)-2-[3-[3-(5-hydroxy-2-pyridinyl)-1,2,4-oxadiazol-5-yl]propanoylamino]cyclohexene-1-carboxylic acid is sourced from PubChem (CID 135966934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).