4-[4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-fluorophenoxy]cyclohexane-1-carboxylic acid

C23H23ClFN3O5 — CID 58404378

IUPAC4-[4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-fluorophenoxy]cyclohexane-1-carboxylic acid
SMILESCC(C)Oc1ncc(-c2nc(-c3ccc(OC4CCC(C(=O)O)CC4)c(F)c3)no2)cc1Cl
InChIInChI=1S/C23H23ClFN3O5/c1-12(2)31-22-17(24)9-15(11-26-22)21-27-20(28-33-21)14-5-8-19(18(25)10-14)32-16-6-3-13(4-7-16)23(29)30/h5,8-13,16H,3-4,6-7H2,1-2H3,(H,29,30)
InChIKeyVWVKXHANPTYEBV-UHFFFAOYSA-N
MW475.90 g/mol
LogP5.40
Rot. Bonds7

About 4-[4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-fluorophenoxy]cyclohexane-1-carboxylic acid

4-[4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-fluorophenoxy]cyclohexane-1-carboxylic acid (PubChem CID 58404378) has the molecular formula C23H23ClFN3O5 and a molecular weight of 475.90 g/mol. Its IUPAC name is 4-[4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-fluorophenoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-fluorophenoxy]cyclohexane-1-carboxylic acid
PubChem CID58404378
Molecular FormulaC23H23ClFN3O5
Molecular Weight475.90 g/mol
Exact Mass475.13
IUPAC Name4-[4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-fluorophenoxy]cyclohexane-1-carboxylic acid
SMILESCC(C)Oc1ncc(-c2nc(-c3ccc(OC4CCC(C(=O)O)CC4)c(F)c3)no2)cc1Cl
InChIInChI=1S/C23H23ClFN3O5/c1-12(2)31-22-17(24)9-15(11-26-22)21-27-20(28-33-21)14-5-8-19(18(25)10-14)32-16-6-3-13(4-7-16)23(29)30/h5,8-13,16H,3-4,6-7H2,1-2H3,(H,29,30)
InChIKeyVWVKXHANPTYEBV-UHFFFAOYSA-N
XLogP5.40
TPSA107.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.90
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-fluorophenoxy]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-fluorophenoxy]cyclohexane-1-carboxylic acid (CID 58404378) is 4-[4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-fluorophenoxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-fluorophenoxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-fluorophenoxy]cyclohexane-1-carboxylic acid is CC(C)Oc1ncc(-c2nc(-c3ccc(OC4CCC(C(=O)O)CC4)c(F)c3)no2)cc1Cl.
What is the InChIKey of 4-[4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-fluorophenoxy]cyclohexane-1-carboxylic acid?
The InChIKey is VWVKXHANPTYEBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFN3O5/c1-12(2)31-22-17(24)9-15(11-26-22)21-27-20(28-33-21)14-5-8-19(18(25)10-14)32-16-6-3-13(4-7-16)23(29)30/h5,8-13,16H,3-4,6-7H2,1-2H3,(H,29,30).
What are the key properties of 4-[4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-fluorophenoxy]cyclohexane-1-carboxylic acid?
4-[4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-fluorophenoxy]cyclohexane-1-carboxylic acid has a molecular weight of 475.90 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-fluorophenoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 58404378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).