4-[[5-[[5-(4-chloro-3-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid

C21H19ClFN5O5 — CID 67087596

IUPAC4-[[5-[[5-(4-chloro-3-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESO=C(Nc1ccc(OC2CCC(C(=O)O)CC2)nc1)c1nnc(Nc2ccc(Cl)c(F)c2)o1
InChIInChI=1S/C21H19ClFN5O5/c22-15-7-3-12(9-16(15)23)26-21-28-27-19(33-21)18(29)25-13-4-8-17(24-10-13)32-14-5-1-11(2-6-14)20(30)31/h3-4,7-11,14H,1-2,5-6H2,(H,25,29)(H,26,28)(H,30,31)
InChIKeyNPQDWJFHZGITCG-UHFFFAOYSA-N
MW475.86 g/mol
LogP4.28
Rot. Bonds7

About 4-[[5-[[5-(4-chloro-3-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid

4-[[5-[[5-(4-chloro-3-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid (PubChem CID 67087596) has the molecular formula C21H19ClFN5O5 and a molecular weight of 475.86 g/mol. Its IUPAC name is 4-[[5-[[5-(4-chloro-3-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[5-[[5-(4-chloro-3-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid
PubChem CID67087596
Molecular FormulaC21H19ClFN5O5
Molecular Weight475.86 g/mol
Exact Mass475.11
IUPAC Name4-[[5-[[5-(4-chloro-3-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESO=C(Nc1ccc(OC2CCC(C(=O)O)CC2)nc1)c1nnc(Nc2ccc(Cl)c(F)c2)o1
InChIInChI=1S/C21H19ClFN5O5/c22-15-7-3-12(9-16(15)23)26-21-28-27-19(33-21)18(29)25-13-4-8-17(24-10-13)32-14-5-1-11(2-6-14)20(30)31/h3-4,7-11,14H,1-2,5-6H2,(H,25,29)(H,26,28)(H,30,31)
InChIKeyNPQDWJFHZGITCG-UHFFFAOYSA-N
XLogP4.28
TPSA139.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.86
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[5-(4-chloro-3-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[5-[[5-(4-chloro-3-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid (CID 67087596) is 4-[[5-[[5-(4-chloro-3-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[5-[[5-(4-chloro-3-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[5-[[5-(4-chloro-3-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid is O=C(Nc1ccc(OC2CCC(C(=O)O)CC2)nc1)c1nnc(Nc2ccc(Cl)c(F)c2)o1.
What is the InChIKey of 4-[[5-[[5-(4-chloro-3-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The InChIKey is NPQDWJFHZGITCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN5O5/c22-15-7-3-12(9-16(15)23)26-21-28-27-19(33-21)18(29)25-13-4-8-17(24-10-13)32-14-5-1-11(2-6-14)20(30)31/h3-4,7-11,14H,1-2,5-6H2,(H,25,29)(H,26,28)(H,30,31).
What are the key properties of 4-[[5-[[5-(4-chloro-3-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
4-[[5-[[5-(4-chloro-3-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid has a molecular weight of 475.86 g/mol, XLogP of 4.28, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[[5-(4-chloro-3-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 67087596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).